Showing metabocard for Dynorphin B (HMDB0012938)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2009-07-25 00:10:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-14 15:45:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0012938 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Dynorphin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Dynorphin B is an agonist of nuclear opioid receptors coupling nuclear protein Kinase C activation to the transcription of cardiogenic genes in GTR1 embryonic stem cells. Dynorphin B is a form of dynorphin.Dynorphins are a class of opioid peptides that arise from the precursor protein prodynorphin. When prodynorphin is cleaved during processing by proprotein convertase 2 (PC2), multiple active peptides are released: dynorphin A, dynorphin B, and a/b-neo-endorphin. Depolarization of a neuron containing prodynorphin stimulates PC2 processing, which occurs within synaptic vesicles in the presynaptic terminal. Occasionally, prodynorphin is not fully processed, leading to the release of "big dynorphin."This 32-amino acid molecule consists of both dynorphin A and dynorphin B.Dynorphin A, dynorphin B, and big dynorphin all contain a high proportion of basic amino acid residues, in particular lysine and arginine (29.4%, 23.1%, and 31.2% basic residues, respectively), as well as many hydrophobic residues (41.2%, 30.8%, and 34.4% hydrophobic residues, respectively). Although dynorphins are found widely distributed in the CNS, they have the highest concentrations in the hypothalamus, medulla, pons, midbrain, and spinal cord. Dynorphins are stored in large (80-120 nm diameter) dense-core vesicles that are considerably larger than vesicles storing neurotransmitters. These large dense-core vesicles differ from small synaptic vesicles in that a more intense and prolonged stimulus is needed to cause the large vesicles to release their contents into the synaptic cleft. Dense-core vesicle storage is characteristic of opioid peptides storage. The first clues to the functionality of dynorphins came from Goldstein et al. in their work with opioid peptides. The group discovered an endogenous opioid peptide in the porcine pituitary that proved difficult to isolate. By sequencing the first 13 amino acids of the peptide, they created a synthetic version of the peptide with a similar potency to the natural peptide. Goldstein et al. applied the synthetic peptide to the guinea ileum longitudinal muscle and found it to be an extraordinarily potent opioid peptide. The peptide was called dynorphin (from the Greek dynamis=power) to describe its potency. Dynorphins exert their effects primarily through the κ-opioid receptor (KOR), a G-protein-coupled receptor. Two subtypes of KORs have been identified: K1 and K2. Although KOR is the primary receptor for all dynorphins, the peptides do have some affinity for the μ-opioid receptor (MOR), d-opioid receptor (DOR), N-methyl-D-aspartic acid (NMDA)-type glutamate receptor. Different dynorphins show different receptor selectivities and potencies at receptors. Big dynorphin and dynorphin A have the same selectivity for human KOR, but dynorphin A is more selective for KOR over MOR and DOR than is big dynorphin. Big dynorphin is more potent at KORs than is dynorphin A. Both big dynorphin and dynorphin A are more potent and more selective than dynorphin B (Wikipedia ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0012938 (Dynorphin B)Mrv1652303102016472D 112114 0 0 1 0 999 V2000 10.3679 -10.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6534 -11.0940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6534 -11.9190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9390 -12.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 -13.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2244 -11.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3679 -12.3315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3679 -13.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6534 -13.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -13.5690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7968 -13.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -12.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5113 -13.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -14.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -14.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5113 -14.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -15.6315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5113 -16.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 -15.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5113 -16.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -16.0441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -16.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -17.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3679 -17.2816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6534 -16.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6534 -16.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 -15.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 -14.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2244 -14.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3679 -18.1066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6534 -18.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 -18.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6534 -19.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 -19.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2244 -19.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 -19.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 -19.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 -18.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 -18.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2244 -18.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3679 -19.7566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -19.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -18.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -19.7566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7968 -20.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -20.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -21.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3679 -22.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -22.2316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5113 -19.3441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 -19.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9403 -19.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 -20.5816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5113 -20.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5027 -21.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2086 -22.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 -23.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4812 -23.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4726 -24.2716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7711 -23.0267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9403 -20.9941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -20.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -19.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3692 -20.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3692 -21.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -22.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -23.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -23.4691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -24.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -24.7066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5126 -24.7066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -20.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -20.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -21.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5126 -20.5816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2271 -20.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2271 -21.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9416 -22.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5126 -22.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5126 -19.7566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2271 -19.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9416 -19.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2271 -18.5191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9416 -18.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9416 -17.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2271 -16.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2271 -16.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9416 -15.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6561 -16.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6561 -16.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5126 -18.1066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -18.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -19.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -18.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -17.2816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3692 -16.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -17.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3692 -16.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -15.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -14.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -14.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3692 -14.3940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3692 -13.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -13.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9403 -13.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 -13.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 -12.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9403 -11.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -12.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5113 -11.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -14.8065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 -10.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2112 1 6 0 0 0 3 4 1 6 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 6 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 1 0 0 0 44 50 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 6 0 0 0 53 61 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 64 72 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 6 0 0 0 75 80 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 6 0 0 0 83 91 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 90 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 96 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 100102 1 0 0 0 0 102103 1 0 0 0 0 102111 1 6 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 104109 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 107108 1 0 0 0 0 107110 1 0 0 0 0 108109 2 0 0 0 0 M END 3D MOL for HMDB0012938 (Dynorphin B)HMDB0012938 RDKit 3D Dynorphin B 227229 0 0 0 0 0 0 0 0999 V2000 -0.1543 0.8011 4.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 1.4876 3.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 2.9736 3.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 1.0939 2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -0.1672 1.4903 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4691 -0.0394 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -0.6503 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -1.3277 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -0.6805 -2.4173 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0999 -0.0891 -3.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -0.4834 -3.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 0.1518 -2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -0.2143 -2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 -1.2592 -3.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 -1.9264 -3.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 -1.5495 -3.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -2.0577 -2.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -3.1638 -2.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 -2.9568 -1.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -4.5693 -2.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -4.8504 -3.5945 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 -4.3881 -4.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -3.6694 -5.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 -4.7073 -5.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -5.4464 -4.9714 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 -4.8241 -3.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 -3.6324 -3.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 -5.5277 -2.9824 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3962 -4.5882 -1.9554 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2636 -6.6607 -2.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2964 -7.3107 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5171 -6.8649 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4935 -7.4944 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2068 -8.5370 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1780 -9.1545 0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9668 -8.9659 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0037 -8.3643 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -1.3923 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -1.9896 1.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -2.0107 3.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -3.2807 3.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -3.8960 4.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 -4.1950 4.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -5.1426 3.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 -5.3703 3.2895 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 -4.4605 3.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 -3.0970 2.7608 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0200 -4.7949 2.9141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 -2.8473 3.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -1.7597 4.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -3.6389 3.5832 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 -3.0914 3.9444 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1993 -2.8170 5.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -4.1393 6.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 -3.9479 7.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -2.9765 8.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -2.8641 9.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -1.9453 10.1065 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 -3.6958 10.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -2.0211 2.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 -2.3065 1.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 -0.8057 3.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 0.1800 2.3916 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7632 -0.2879 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8761 -1.3161 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2882 -1.8189 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9735 -3.0210 -0.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9881 -1.0962 -1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 1.5631 2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 2.0694 3.6455 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 2.4106 1.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 3.7788 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 4.6236 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8091 4.4308 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7119 3.4426 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9143 3.2577 1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2411 4.0732 2.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3591 5.0702 3.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1682 5.2294 2.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 4.2436 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 3.7844 1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 5.3178 0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 5.9056 -0.1402 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7662 7.0921 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 7.9624 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 8.6579 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 9.4851 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 8.6352 -1.6379 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 4.8703 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 3.7212 -0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 5.1473 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36 37 2 0 5 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 3 46 47 1 0 46 48 1 0 41 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 2 3 57 58 1 0 57 59 1 0 52 60 1 0 60 61 2 0 60 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 2 0 63 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 2 0 75 76 1 0 76 77 2 0 77 78 1 0 78 79 2 0 72 80 1 0 80 81 2 0 80 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 83 89 1 0 89 90 2 0 89 91 1 0 91 92 1 0 92 93 1 0 93 94 2 0 93 95 1 0 95 96 1 0 96 97 1 0 97 98 2 0 97 99 1 0 99100 1 0 100101 1 0 101102 2 0 101103 1 0 100104 1 0 104105 1 0 104106 1 0 96107 1 0 107108 1 0 107109 1 0 92110 1 0 110111 1 0 110112 1 0 16 11 1 0 37 31 1 0 79 74 1 0 1113 1 0 1114 1 0 1115 1 0 2116 1 0 3117 1 0 3118 1 0 3119 1 0 4120 1 0 4121 1 0 5122 1 6 6123 1 0 9124 1 6 10125 1 0 10126 1 0 12127 1 0 13128 1 0 14129 1 0 15130 1 0 16131 1 0 17132 1 0 20133 1 0 20134 1 0 21135 1 0 24136 1 0 24137 1 0 25138 1 0 28139 1 6 29140 1 0 29141 1 0 30142 1 0 30143 1 0 32144 1 0 33145 1 0 35146 1 0 36147 1 0 37148 1 0 40149 1 0 41150 1 0 42151 1 0 42152 1 0 43153 1 0 43154 1 0 44155 1 0 44156 1 0 47157 1 0 47158 1 0 48159 1 0 48160 1 0 51161 1 0 52162 1 6 53163 1 0 53164 1 0 54165 1 0 54166 1 0 55167 1 0 55168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 62173 1 0 63174 1 1 64175 1 0 64176 1 0 65177 1 0 65178 1 0 67179 1 0 67180 1 0 71181 1 0 72182 1 0 73183 1 0 73184 1 0 75185 1 0 76186 1 0 77187 1 0 78188 1 0 79189 1 0 82190 1 0 83191 1 1 84192 1 0 84193 1 0 85194 1 0 85195 1 0 86196 1 0 86197 1 0 87198 1 0 87199 1 0 88200 1 0 88201 1 0 91202 1 0 92203 1 6 95204 1 0 96205 1 6 99206 1 0 100207 1 6 103208 1 0 104209 1 1 105210 1 0 105211 1 0 105212 1 0 106213 1 0 107214 1 0 108215 1 0 108216 1 0 108217 1 0 109218 1 0 109219 1 0 109220 1 0 110221 1 0 111222 1 0 111223 1 0 111224 1 0 112225 1 0 112226 1 0 112227 1 0 M END 3D SDF for HMDB0012938 (Dynorphin B)Mrv1652303102016472D 112114 0 0 1 0 999 V2000 10.3679 -10.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6534 -11.0940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6534 -11.9190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9390 -12.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 -13.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2244 -11.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3679 -12.3315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3679 -13.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6534 -13.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -13.5690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7968 -13.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -12.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5113 -13.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -14.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -14.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5113 -14.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -15.6315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5113 -16.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 -15.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5113 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C 0 0 0 0 0 0 0 0 0 0 0 0 10.3679 -19.7566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -19.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -18.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -19.7566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7968 -20.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -20.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -21.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3679 -22.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -22.2316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5113 -19.3441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 -19.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9403 -19.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 -20.5816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5113 -20.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5027 -21.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2086 -22.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 -23.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4812 -23.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4726 -24.2716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7711 -23.0267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9403 -20.9941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -20.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -19.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3692 -20.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3692 -21.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -22.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -23.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -23.4691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -24.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -24.7066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5126 -24.7066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -20.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -20.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -21.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5126 -20.5816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2271 -20.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2271 -21.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9416 -22.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5126 -22.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5126 -19.7566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2271 -19.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9416 -19.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2271 -18.5191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9416 -18.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9416 -17.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2271 -16.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2271 -16.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9416 -15.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6561 -16.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6561 -16.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5126 -18.1066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -18.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -19.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -18.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -17.2816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3692 -16.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -17.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3692 -16.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -15.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 -14.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7982 -14.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3692 -14.3940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3692 -13.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -13.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9403 -13.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 -13.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 -12.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9403 -11.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -12.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5113 -11.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 -14.8065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 -10.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2112 1 6 0 0 0 3 4 1 6 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 6 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 1 0 0 0 44 50 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 6 0 0 0 53 61 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 64 72 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 6 0 0 0 75 80 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 6 0 0 0 83 91 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 90 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 96 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 100102 1 0 0 0 0 102103 1 0 0 0 0 102111 1 6 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 104109 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 107108 1 0 0 0 0 107110 1 0 0 0 0 108109 2 0 0 0 0 M END > <DATABASE_ID> HMDB0012938 > <DATABASE_NAME> hmdb > <SMILES> CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48-,49+,50-,51?,52+,53-,54-,55?,59+,60+,61+/m1/s1 > <INCHI_KEY> AGTSSZRZBSNTGQ-QHDWWRMQSA-N > <FORMULA> C74H115N21O17 > <MOLECULAR_WEIGHT> 1570.8354 > <EXACT_MASS> 1569.877981359 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_ATOM_COUNT> 227 > <JCHEM_AVERAGE_POLARIZABILITY> 167.60547190913826 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid > <ALOGPS_LOGP> -1.29 > <JCHEM_LOGP> -7.616298332327929 > <ALOGPS_LOGS> -5.08 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 3 > <JCHEM_PKA> 9.399558129556457 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.29068370253398 > <JCHEM_PKA_STRONGEST_BASIC> 11.162749015561417 > <JCHEM_POLAR_SURFACE_AREA> 650.8899999999999 > <JCHEM_REFRACTIVITY> 408.73430000000013 > <JCHEM_ROTATABLE_BOND_COUNT> 51 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.31e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0012938 (Dynorphin B)HMDB0012938 RDKit 3D Dynorphin B 227229 0 0 0 0 0 0 0 0999 V2000 -0.1543 0.8011 4.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 1.4876 3.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 2.9736 3.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 1.0939 2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -0.1672 1.4903 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4691 -0.0394 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -0.6503 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -1.3277 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -0.6805 -2.4173 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0999 -0.0891 -3.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -0.4834 -3.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 0.1518 -2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -0.2143 -2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 -1.2592 -3.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 -1.9264 -3.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 -1.5495 -3.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -2.0577 -2.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -3.1638 -2.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 -2.9568 -1.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -4.5693 -2.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -4.8504 -3.5945 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 -4.3881 -4.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -3.6694 -5.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 -4.7073 -5.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -5.4464 -4.9714 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 -4.8241 -3.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 -3.6324 -3.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 -5.5277 -2.9824 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3962 -4.5882 -1.9554 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2636 -6.6607 -2.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2964 -7.3107 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5171 -6.8649 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4935 -7.4944 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2068 -8.5370 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1780 -9.1545 0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9668 -8.9659 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0037 -8.3643 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -1.3923 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -1.9896 1.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -2.0107 3.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -3.2807 3.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -3.8960 4.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 -4.1950 4.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -5.1426 3.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 -5.3703 3.2895 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 -4.4605 3.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 -3.0970 2.7608 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0200 -4.7949 2.9141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 -2.8473 3.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -1.7597 4.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -3.6389 3.5832 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 -3.0914 3.9444 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1993 -2.8170 5.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -4.1393 6.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 -3.9479 7.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -2.9765 8.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -2.8641 9.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -1.9453 10.1065 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 -3.6958 10.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -2.0211 2.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 -2.3065 1.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 -0.8057 3.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 0.1800 2.3916 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7632 -0.2879 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8761 -1.3161 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2882 -1.8189 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9735 -3.0210 -0.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9881 -1.0962 -1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 1.5631 2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 2.0694 3.6455 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 2.4106 1.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 3.7788 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 4.6236 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8091 4.4308 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7119 3.4426 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9143 3.2577 1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2411 4.0732 2.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3591 5.0702 3.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1682 5.2294 2.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 4.2436 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 3.7844 1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 5.3178 0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 5.9056 -0.1402 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7662 7.0921 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 7.9624 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 8.6579 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 9.4851 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 8.6352 -1.6379 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 4.8703 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 3.7212 -0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 5.1473 -0.9904 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 4.1940 -1.4585 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2092 4.4133 -2.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 5.5576 -3.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 3.3568 -3.6034 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 3.4224 -4.9194 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4479 2.4828 -5.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7494 1.7677 -4.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1928 2.3413 -6.2244 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3106 1.4097 -6.3335 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3160 1.6774 -5.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1400 2.6165 -4.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4570 0.9133 -5.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9157 -0.0221 -6.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1808 -0.8657 -6.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -0.3488 -7.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 3.1268 -6.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 1.7677 -5.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 4.2430 -6.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 4.3844 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 4.1828 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 3.3127 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 1.5881 5.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 0.6698 4.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 -0.0122 5.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 1.5205 3.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 3.5199 2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 2.9651 3.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 3.3659 4.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 1.9592 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 1.2634 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 -0.2971 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 0.4987 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 -0.1097 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -0.1522 -4.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 1.0570 -3.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 1.0007 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 0.3075 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 -1.6071 -3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 -2.7745 -4.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -2.0843 -4.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 -2.1698 -3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -5.1728 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -4.9835 -3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 -5.4831 -3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 -3.8105 -6.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 -5.3153 -6.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 -6.4222 -5.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7693 -5.9045 -3.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2912 -4.1428 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6963 -3.8346 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8269 -7.4255 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4425 -6.2147 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9291 -6.0416 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6537 -7.1235 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9032 -9.9281 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5331 -9.7809 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8419 -8.7125 -2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 -1.7050 3.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 -3.9027 2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 -3.2510 5.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -4.8447 4.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 -3.2428 4.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -4.6304 5.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 -4.6798 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 -6.1139 3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -2.8779 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 -2.3270 3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5531 -4.3828 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5137 -5.4217 3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -4.5590 3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 -3.9564 3.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2392 -2.4486 5.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 -2.1408 5.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 -4.8862 5.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -4.5503 6.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 -4.9291 8.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4007 -3.5784 7.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -1.9787 11.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -1.2377 9.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8984 -4.5779 10.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2593 -3.4113 10.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -0.6007 4.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 0.2547 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -0.6673 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2683 0.6050 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8349 -0.7750 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 -2.1776 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3884 -3.8935 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0197 -3.0709 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 1.9303 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 4.0979 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2712 5.7049 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 4.3817 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4578 2.8128 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6084 2.4825 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1894 3.9405 3.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5951 5.7212 4.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4755 6.0096 2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6582 5.6846 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 6.1926 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 7.7888 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 6.8114 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 8.8448 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 7.5510 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 9.3564 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 7.9786 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 10.0199 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 10.2937 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 9.0187 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 8.5313 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 6.1101 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 3.1870 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 2.3977 -3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 4.4976 -5.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 2.9218 -7.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8624 1.6722 -7.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8312 0.5824 -4.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -0.3457 -5.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0048 -1.7349 -7.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9294 -0.2434 -7.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5676 -1.1914 -5.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 -1.1471 -7.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 3.2135 -7.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 1.7928 -5.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 1.2023 -6.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 1.2236 -5.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 4.1961 -7.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 5.1840 -6.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 4.1151 -5.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 5.3580 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3162 4.8623 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 3.1722 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 4.5085 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 3.5438 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 3.3611 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 2.2961 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 9 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 2 0 5 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 3 46 47 1 0 46 48 1 0 41 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 2 3 57 58 1 0 57 59 1 0 52 60 1 0 60 61 2 0 60 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 2 0 63 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 2 0 75 76 1 0 76 77 2 0 77 78 1 0 78 79 2 0 72 80 1 0 80 81 2 0 80 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 83 89 1 0 89 90 2 0 89 91 1 0 91 92 1 0 92 93 1 0 93 94 2 0 93 95 1 0 95 96 1 0 96 97 1 0 97 98 2 0 97 99 1 0 99100 1 0 100101 1 0 101102 2 0 101103 1 0 100104 1 0 104105 1 0 104106 1 0 96107 1 0 107108 1 0 107109 1 0 92110 1 0 110111 1 0 110112 1 0 16 11 1 0 37 31 1 0 79 74 1 0 1113 1 0 1114 1 0 1115 1 0 2116 1 0 3117 1 0 3118 1 0 3119 1 0 4120 1 0 4121 1 0 5122 1 6 6123 1 0 9124 1 6 10125 1 0 10126 1 0 12127 1 0 13128 1 0 14129 1 0 15130 1 0 16131 1 0 17132 1 0 20133 1 0 20134 1 0 21135 1 0 24136 1 0 24137 1 0 25138 1 0 28139 1 6 29140 1 0 29141 1 0 30142 1 0 30143 1 0 32144 1 0 33145 1 0 35146 1 0 36147 1 0 37148 1 0 40149 1 0 41150 1 0 42151 1 0 42152 1 0 43153 1 0 43154 1 0 44155 1 0 44156 1 0 47157 1 0 47158 1 0 48159 1 0 48160 1 0 51161 1 0 52162 1 6 53163 1 0 53164 1 0 54165 1 0 54166 1 0 55167 1 0 55168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 62173 1 0 63174 1 1 64175 1 0 64176 1 0 65177 1 0 65178 1 0 67179 1 0 67180 1 0 71181 1 0 72182 1 0 73183 1 0 73184 1 0 75185 1 0 76186 1 0 77187 1 0 78188 1 0 79189 1 0 82190 1 0 83191 1 1 84192 1 0 84193 1 0 85194 1 0 85195 1 0 86196 1 0 86197 1 0 87198 1 0 87199 1 0 88200 1 0 88201 1 0 91202 1 0 92203 1 6 95204 1 0 96205 1 6 99206 1 0 100207 1 6 103208 1 0 104209 1 1 105210 1 0 105211 1 0 105212 1 0 106213 1 0 107214 1 0 108215 1 0 108216 1 0 108217 1 0 109218 1 0 109219 1 0 109220 1 0 110221 1 0 111222 1 0 111223 1 0 111224 1 0 112225 1 0 112226 1 0 112227 1 0 M END PDB for HMDB0012938 (Dynorphin B)HEADER PROTEIN 10-MAR-20 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-MAR-20 0 HETATM 1 C UNK 0 19.353 -19.939 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 18.020 -20.709 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.020 -22.249 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.686 -23.019 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 16.686 -24.559 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 15.352 -22.249 0.000 0.00 0.00 O+0 HETATM 7 N UNK 0 19.353 -23.019 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 19.353 -24.559 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 18.020 -25.329 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 20.687 -25.329 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 22.021 -24.559 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 22.021 -23.019 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 23.354 -25.329 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 20.687 -26.869 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 22.021 -27.639 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 23.354 -26.869 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 22.021 -29.179 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 23.354 -29.949 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 24.688 -29.179 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 23.354 -31.489 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 20.687 -29.949 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 20.687 -31.489 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 22.021 -32.259 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 19.353 -32.259 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 18.020 -31.489 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 18.020 -29.949 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 16.686 -29.179 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.686 -27.639 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 15.352 -26.869 0.000 0.00 0.00 N+0 HETATM 30 N UNK 0 19.353 -33.799 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 18.020 -34.569 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 16.686 -33.799 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 18.020 -36.109 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 16.686 -36.879 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 15.352 -36.109 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 14.019 -36.879 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 12.685 -36.109 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.685 -34.569 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.019 -33.799 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 15.352 -34.569 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 19.353 -36.879 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 20.687 -36.109 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 20.687 -34.569 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 22.021 -36.879 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 22.021 -38.419 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 20.687 -39.189 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 20.687 -40.729 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 19.353 -41.499 0.000 0.00 0.00 O+0 HETATM 49 N UNK 0 22.021 -41.499 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 23.354 -36.109 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 24.688 -36.879 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 26.022 -36.109 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 24.688 -38.419 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 23.354 -39.171 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 23.338 -40.701 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 24.656 -41.481 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 24.640 -43.011 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 23.298 -43.767 0.000 0.00 0.00 C+0 HETATM 59 N UNK 0 23.282 -45.307 0.000 0.00 0.00 N+0 HETATM 60 N UNK 0 21.973 -42.983 0.000 0.00 0.00 N+0 HETATM 61 N UNK 0 26.022 -39.189 0.000 0.00 0.00 N+0 HETATM 62 C UNK 0 27.355 -38.419 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 27.355 -36.879 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 28.689 -39.189 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 28.689 -40.729 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 30.023 -41.499 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 30.023 -43.039 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 31.357 -43.809 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 31.357 -45.349 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 30.023 -46.119 0.000 0.00 0.00 N+0 HETATM 71 N UNK 0 32.690 -46.119 0.000 0.00 0.00 N+0 HETATM 72 N UNK 0 30.023 -38.419 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 31.357 -39.189 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 31.357 -40.729 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 32.690 -38.419 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 34.024 -39.189 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 34.024 -40.729 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 35.358 -41.499 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 32.690 -41.499 0.000 0.00 0.00 C+0 HETATM 80 N UNK 0 32.690 -36.879 0.000 0.00 0.00 N+0 HETATM 81 C UNK 0 34.024 -36.109 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 35.358 -36.879 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 34.024 -34.569 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 35.358 -33.799 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 35.358 -32.259 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 34.024 -31.489 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 34.024 -29.949 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 35.358 -29.179 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 36.691 -29.949 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 36.691 -31.489 0.000 0.00 0.00 C+0 HETATM 91 N UNK 0 32.690 -33.799 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 31.357 -34.569 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 31.357 -36.109 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 30.023 -33.799 0.000 0.00 0.00 C+0 HETATM 95 N UNK 0 30.023 -32.259 0.000 0.00 0.00 N+0 HETATM 96 C UNK 0 28.689 -31.489 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 27.355 -32.259 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 28.689 -29.949 0.000 0.00 0.00 C+0 HETATM 99 N UNK 0 30.023 -29.179 0.000 0.00 0.00 N+0 HETATM 100 C UNK 0 30.023 -27.639 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 31.357 -26.869 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 28.689 -26.869 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 28.689 -25.329 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 27.355 -24.559 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 26.022 -25.329 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 24.688 -24.559 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 24.688 -23.019 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 26.022 -22.249 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 27.355 -23.019 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 23.354 -22.249 0.000 0.00 0.00 O+0 HETATM 111 N UNK 0 27.355 -27.639 0.000 0.00 0.00 N+0 HETATM 112 O UNK 0 16.686 -19.939 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 112 CONECT 3 2 4 7 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 CONECT 7 3 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 14 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 CONECT 14 10 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 21 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 CONECT 21 17 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 30 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 CONECT 30 24 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 41 CONECT 34 33 35 CONECT 35 34 36 40 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 35 39 CONECT 41 33 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 50 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 44 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 61 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 CONECT 61 53 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 72 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 64 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 80 CONECT 76 75 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 CONECT 80 75 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 91 CONECT 84 83 85 CONECT 85 84 86 90 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 85 89 CONECT 91 83 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 95 CONECT 95 94 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 99 CONECT 99 98 100 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 111 CONECT 103 102 104 CONECT 104 103 105 109 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 110 CONECT 108 107 109 CONECT 109 104 108 CONECT 110 107 CONECT 111 102 CONECT 112 2 MASTER 0 0 0 0 0 0 0 0 112 0 228 0 END 3D PDB for HMDB0012938 (Dynorphin B)COMPND HMDB0012938 HETATM 1 C1 UNL 1 -0.154 0.801 4.679 1.00 0.00 C HETATM 2 C2 UNL 1 -0.767 1.488 3.511 1.00 0.00 C HETATM 3 C3 UNL 1 -0.297 2.974 3.684 1.00 0.00 C HETATM 4 C4 UNL 1 -0.533 1.094 2.139 1.00 0.00 C HETATM 5 C5 UNL 1 -0.879 -0.167 1.490 1.00 0.00 C HETATM 6 N1 UNL 1 -0.469 -0.039 0.025 1.00 0.00 N HETATM 7 C6 UNL 1 -1.240 -0.650 -0.964 1.00 0.00 C HETATM 8 O1 UNL 1 -2.251 -1.328 -0.440 1.00 0.00 O HETATM 9 C7 UNL 1 -1.155 -0.680 -2.417 1.00 0.00 C HETATM 10 C8 UNL 1 -0.100 -0.089 -3.204 1.00 0.00 C HETATM 11 C9 UNL 1 1.289 -0.483 -3.139 1.00 0.00 C HETATM 12 C10 UNL 1 2.204 0.152 -2.357 1.00 0.00 C HETATM 13 C11 UNL 1 3.553 -0.214 -2.299 1.00 0.00 C HETATM 14 C12 UNL 1 3.966 -1.259 -3.071 1.00 0.00 C HETATM 15 C13 UNL 1 3.056 -1.926 -3.882 1.00 0.00 C HETATM 16 C14 UNL 1 1.749 -1.549 -3.917 1.00 0.00 C HETATM 17 N2 UNL 1 -1.500 -2.058 -2.822 1.00 0.00 N HETATM 18 C15 UNL 1 -0.779 -3.164 -2.375 1.00 0.00 C HETATM 19 O2 UNL 1 0.196 -2.957 -1.577 1.00 0.00 O HETATM 20 C16 UNL 1 -1.007 -4.569 -2.719 1.00 0.00 C HETATM 21 N3 UNL 1 -2.088 -4.850 -3.594 1.00 0.00 N HETATM 22 C17 UNL 1 -2.207 -4.388 -4.912 1.00 0.00 C HETATM 23 O3 UNL 1 -1.293 -3.669 -5.442 1.00 0.00 O HETATM 24 C18 UNL 1 -3.393 -4.707 -5.763 1.00 0.00 C HETATM 25 N4 UNL 1 -4.356 -5.446 -4.971 1.00 0.00 N HETATM 26 C19 UNL 1 -4.978 -4.824 -3.848 1.00 0.00 C HETATM 27 O4 UNL 1 -4.683 -3.632 -3.598 1.00 0.00 O HETATM 28 C20 UNL 1 -5.939 -5.528 -2.982 1.00 0.00 C HETATM 29 N5 UNL 1 -6.396 -4.588 -1.955 1.00 0.00 N HETATM 30 C21 UNL 1 -5.264 -6.661 -2.217 1.00 0.00 C HETATM 31 C22 UNL 1 -6.296 -7.311 -1.372 1.00 0.00 C HETATM 32 C23 UNL 1 -6.517 -6.865 -0.096 1.00 0.00 C HETATM 33 C24 UNL 1 -7.493 -7.494 0.659 1.00 0.00 C HETATM 34 C25 UNL 1 -8.207 -8.537 0.117 1.00 0.00 C HETATM 35 O5 UNL 1 -9.178 -9.154 0.886 1.00 0.00 O HETATM 36 C26 UNL 1 -7.967 -8.966 -1.167 1.00 0.00 C HETATM 37 C27 UNL 1 -7.004 -8.364 -1.949 1.00 0.00 C HETATM 38 C28 UNL 1 -0.251 -1.392 1.989 1.00 0.00 C HETATM 39 O6 UNL 1 0.642 -1.990 1.277 1.00 0.00 O HETATM 40 N6 UNL 1 -0.559 -2.011 3.206 1.00 0.00 N HETATM 41 C29 UNL 1 0.127 -3.281 3.538 1.00 0.00 C HETATM 42 C30 UNL 1 -0.561 -3.896 4.690 1.00 0.00 C HETATM 43 C31 UNL 1 -2.012 -4.195 4.508 1.00 0.00 C HETATM 44 C32 UNL 1 -2.341 -5.143 3.403 1.00 0.00 C HETATM 45 N7 UNL 1 -3.767 -5.370 3.290 1.00 0.00 N HETATM 46 C33 UNL 1 -4.636 -4.460 3.005 1.00 0.00 C HETATM 47 N8 UNL 1 -4.305 -3.097 2.761 1.00 0.00 N HETATM 48 N9 UNL 1 -6.020 -4.795 2.914 1.00 0.00 N HETATM 49 C34 UNL 1 1.532 -2.847 3.895 1.00 0.00 C HETATM 50 O7 UNL 1 1.668 -1.760 4.468 1.00 0.00 O HETATM 51 N10 UNL 1 2.674 -3.639 3.583 1.00 0.00 N HETATM 52 C35 UNL 1 3.955 -3.091 3.944 1.00 0.00 C HETATM 53 C36 UNL 1 4.199 -2.817 5.376 1.00 0.00 C HETATM 54 C37 UNL 1 4.069 -4.139 6.159 1.00 0.00 C HETATM 55 C38 UNL 1 4.359 -3.948 7.608 1.00 0.00 C HETATM 56 N11 UNL 1 3.446 -2.977 8.180 1.00 0.00 N HETATM 57 C39 UNL 1 3.418 -2.864 9.469 1.00 0.00 C HETATM 58 N12 UNL 1 2.559 -1.945 10.107 1.00 0.00 N HETATM 59 N13 UNL 1 4.283 -3.696 10.248 1.00 0.00 N HETATM 60 C40 UNL 1 4.368 -2.021 2.989 1.00 0.00 C HETATM 61 O8 UNL 1 4.116 -2.306 1.775 1.00 0.00 O HETATM 62 N14 UNL 1 4.982 -0.806 3.286 1.00 0.00 N HETATM 63 C41 UNL 1 5.442 0.180 2.392 1.00 0.00 C HETATM 64 C42 UNL 1 5.763 -0.288 0.982 1.00 0.00 C HETATM 65 C43 UNL 1 6.876 -1.316 1.077 1.00 0.00 C HETATM 66 C44 UNL 1 7.288 -1.819 -0.283 1.00 0.00 C HETATM 67 N15 UNL 1 7.974 -3.021 -0.422 1.00 0.00 N HETATM 68 O9 UNL 1 6.988 -1.096 -1.265 1.00 0.00 O HETATM 69 C45 UNL 1 5.037 1.563 2.512 1.00 0.00 C HETATM 70 O10 UNL 1 4.936 2.069 3.645 1.00 0.00 O HETATM 71 N16 UNL 1 4.749 2.411 1.389 1.00 0.00 N HETATM 72 C46 UNL 1 4.420 3.779 1.386 1.00 0.00 C HETATM 73 C47 UNL 1 5.505 4.624 0.696 1.00 0.00 C HETATM 74 C48 UNL 1 6.809 4.431 1.426 1.00 0.00 C HETATM 75 C49 UNL 1 7.712 3.443 1.061 1.00 0.00 C HETATM 76 C50 UNL 1 8.914 3.258 1.728 1.00 0.00 C HETATM 77 C51 UNL 1 9.241 4.073 2.790 1.00 0.00 C HETATM 78 C52 UNL 1 8.359 5.070 3.176 1.00 0.00 C HETATM 79 C53 UNL 1 7.168 5.229 2.491 1.00 0.00 C HETATM 80 C54 UNL 1 3.060 4.244 1.091 1.00 0.00 C HETATM 81 O11 UNL 1 2.024 3.784 1.599 1.00 0.00 O HETATM 82 N17 UNL 1 2.841 5.318 0.151 1.00 0.00 N HETATM 83 C55 UNL 1 1.536 5.906 -0.140 1.00 0.00 C HETATM 84 C56 UNL 1 1.766 7.092 -0.966 1.00 0.00 C HETATM 85 C57 UNL 1 0.661 7.962 -1.393 1.00 0.00 C HETATM 86 C58 UNL 1 -0.090 8.658 -0.279 1.00 0.00 C HETATM 87 C59 UNL 1 -1.193 9.485 -0.915 1.00 0.00 C HETATM 88 N18 UNL 1 -2.092 8.635 -1.638 1.00 0.00 N HETATM 89 C60 UNL 1 0.587 4.870 -0.692 1.00 0.00 C HETATM 90 O12 UNL 1 1.073 3.721 -0.853 1.00 0.00 O HETATM 91 N19 UNL 1 -0.736 5.147 -0.990 1.00 0.00 N HETATM 92 C61 UNL 1 -1.722 4.194 -1.458 1.00 0.00 C HETATM 93 C62 UNL 1 -2.209 4.413 -2.845 1.00 0.00 C HETATM 94 O13 UNL 1 -2.132 5.558 -3.338 1.00 0.00 O HETATM 95 N20 UNL 1 -2.760 3.357 -3.603 1.00 0.00 N HETATM 96 C63 UNL 1 -3.327 3.422 -4.919 1.00 0.00 C HETATM 97 C64 UNL 1 -4.448 2.483 -5.050 1.00 0.00 C HETATM 98 O14 UNL 1 -4.749 1.768 -4.044 1.00 0.00 O HETATM 99 N21 UNL 1 -5.193 2.341 -6.224 1.00 0.00 N HETATM 100 C65 UNL 1 -6.311 1.410 -6.334 1.00 0.00 C HETATM 101 C66 UNL 1 -7.316 1.677 -5.242 1.00 0.00 C HETATM 102 O15 UNL 1 -7.140 2.617 -4.426 1.00 0.00 O HETATM 103 O16 UNL 1 -8.457 0.913 -5.093 1.00 0.00 O HETATM 104 C67 UNL 1 -5.916 -0.022 -6.373 1.00 0.00 C HETATM 105 C68 UNL 1 -7.181 -0.866 -6.510 1.00 0.00 C HETATM 106 O17 UNL 1 -5.094 -0.349 -7.450 1.00 0.00 O HETATM 107 C69 UNL 1 -2.327 3.127 -6.036 1.00 0.00 C HETATM 108 C70 UNL 1 -1.720 1.768 -5.951 1.00 0.00 C HETATM 109 C71 UNL 1 -1.281 4.243 -6.093 1.00 0.00 C HETATM 110 C72 UNL 1 -2.994 4.384 -0.619 1.00 0.00 C HETATM 111 C73 UNL 1 -2.680 4.183 0.820 1.00 0.00 C HETATM 112 C74 UNL 1 -3.975 3.313 -1.026 1.00 0.00 C HETATM 113 H1 UNL 1 -0.154 1.588 5.544 1.00 0.00 H HETATM 114 H2 UNL 1 0.950 0.670 4.561 1.00 0.00 H HETATM 115 H3 UNL 1 -0.692 -0.012 5.143 1.00 0.00 H HETATM 116 H4 UNL 1 -1.896 1.520 3.703 1.00 0.00 H HETATM 117 H5 UNL 1 -0.498 3.520 2.770 1.00 0.00 H HETATM 118 H6 UNL 1 0.803 2.965 3.855 1.00 0.00 H HETATM 119 H7 UNL 1 -0.744 3.366 4.616 1.00 0.00 H HETATM 120 H8 UNL 1 -0.979 1.959 1.497 1.00 0.00 H HETATM 121 H9 UNL 1 0.600 1.263 1.883 1.00 0.00 H HETATM 122 H10 UNL 1 -1.986 -0.297 1.406 1.00 0.00 H HETATM 123 H11 UNL 1 0.364 0.499 -0.169 1.00 0.00 H HETATM 124 H12 UNL 1 -2.131 -0.110 -2.751 1.00 0.00 H HETATM 125 H13 UNL 1 -0.368 -0.152 -4.334 1.00 0.00 H HETATM 126 H14 UNL 1 -0.208 1.057 -3.086 1.00 0.00 H HETATM 127 H15 UNL 1 1.977 1.001 -1.725 1.00 0.00 H HETATM 128 H16 UNL 1 4.265 0.307 -1.664 1.00 0.00 H HETATM 129 H17 UNL 1 5.005 -1.607 -3.081 1.00 0.00 H HETATM 130 H18 UNL 1 3.421 -2.775 -4.494 1.00 0.00 H HETATM 131 H19 UNL 1 1.043 -2.084 -4.574 1.00 0.00 H HETATM 132 H20 UNL 1 -2.300 -2.170 -3.444 1.00 0.00 H HETATM 133 H21 UNL 1 -1.066 -5.173 -1.762 1.00 0.00 H HETATM 134 H22 UNL 1 -0.056 -4.983 -3.192 1.00 0.00 H HETATM 135 H23 UNL 1 -2.838 -5.483 -3.214 1.00 0.00 H HETATM 136 H24 UNL 1 -3.886 -3.810 -6.150 1.00 0.00 H HETATM 137 H25 UNL 1 -3.066 -5.315 -6.620 1.00 0.00 H HETATM 138 H26 UNL 1 -4.628 -6.422 -5.192 1.00 0.00 H HETATM 139 H27 UNL 1 -6.769 -5.905 -3.582 1.00 0.00 H HETATM 140 H28 UNL 1 -7.291 -4.143 -2.196 1.00 0.00 H HETATM 141 H29 UNL 1 -5.696 -3.835 -1.771 1.00 0.00 H HETATM 142 H30 UNL 1 -4.827 -7.425 -2.859 1.00 0.00 H HETATM 143 H31 UNL 1 -4.442 -6.215 -1.604 1.00 0.00 H HETATM 144 H32 UNL 1 -5.929 -6.042 0.273 1.00 0.00 H HETATM 145 H33 UNL 1 -7.654 -7.124 1.677 1.00 0.00 H HETATM 146 H34 UNL 1 -8.903 -9.928 1.448 1.00 0.00 H HETATM 147 H35 UNL 1 -8.533 -9.781 -1.588 1.00 0.00 H HETATM 148 H36 UNL 1 -6.842 -8.713 -2.936 1.00 0.00 H HETATM 149 H37 UNL 1 -1.255 -1.705 3.915 1.00 0.00 H HETATM 150 H38 UNL 1 0.165 -3.903 2.648 1.00 0.00 H HETATM 151 H39 UNL 1 -0.479 -3.251 5.617 1.00 0.00 H HETATM 152 H40 UNL 1 -0.044 -4.845 4.981 1.00 0.00 H HETATM 153 H41 UNL 1 -2.622 -3.243 4.408 1.00 0.00 H HETATM 154 H42 UNL 1 -2.370 -4.630 5.466 1.00 0.00 H HETATM 155 H43 UNL 1 -2.036 -4.680 2.414 1.00 0.00 H HETATM 156 H44 UNL 1 -1.860 -6.114 3.525 1.00 0.00 H HETATM 157 H45 UNL 1 -3.682 -2.878 1.966 1.00 0.00 H HETATM 158 H46 UNL 1 -4.670 -2.327 3.342 1.00 0.00 H HETATM 159 H47 UNL 1 -6.553 -4.383 2.130 1.00 0.00 H HETATM 160 H48 UNL 1 -6.514 -5.422 3.574 1.00 0.00 H HETATM 161 H49 UNL 1 2.621 -4.559 3.122 1.00 0.00 H HETATM 162 H50 UNL 1 4.693 -3.956 3.653 1.00 0.00 H HETATM 163 H51 UNL 1 5.239 -2.449 5.483 1.00 0.00 H HETATM 164 H52 UNL 1 3.451 -2.141 5.798 1.00 0.00 H HETATM 165 H53 UNL 1 4.772 -4.886 5.716 1.00 0.00 H HETATM 166 H54 UNL 1 3.039 -4.550 6.037 1.00 0.00 H HETATM 167 H55 UNL 1 4.270 -4.929 8.125 1.00 0.00 H HETATM 168 H56 UNL 1 5.401 -3.578 7.746 1.00 0.00 H HETATM 169 H57 UNL 1 2.439 -1.979 11.121 1.00 0.00 H HETATM 170 H58 UNL 1 2.050 -1.238 9.539 1.00 0.00 H HETATM 171 H59 UNL 1 3.898 -4.578 10.636 1.00 0.00 H HETATM 172 H60 UNL 1 5.259 -3.411 10.417 1.00 0.00 H HETATM 173 H61 UNL 1 5.117 -0.601 4.328 1.00 0.00 H HETATM 174 H62 UNL 1 6.604 0.255 2.767 1.00 0.00 H HETATM 175 H63 UNL 1 4.936 -0.667 0.417 1.00 0.00 H HETATM 176 H64 UNL 1 6.268 0.605 0.501 1.00 0.00 H HETATM 177 H65 UNL 1 7.835 -0.775 1.422 1.00 0.00 H HETATM 178 H66 UNL 1 6.695 -2.178 1.709 1.00 0.00 H HETATM 179 H67 UNL 1 7.388 -3.893 -0.538 1.00 0.00 H HETATM 180 H68 UNL 1 9.020 -3.071 -0.416 1.00 0.00 H HETATM 181 H69 UNL 1 4.791 1.930 0.444 1.00 0.00 H HETATM 182 H70 UNL 1 4.565 4.098 2.491 1.00 0.00 H HETATM 183 H71 UNL 1 5.271 5.705 0.789 1.00 0.00 H HETATM 184 H72 UNL 1 5.633 4.382 -0.352 1.00 0.00 H HETATM 185 H73 UNL 1 7.458 2.813 0.234 1.00 0.00 H HETATM 186 H74 UNL 1 9.608 2.483 1.438 1.00 0.00 H HETATM 187 H75 UNL 1 10.189 3.941 3.329 1.00 0.00 H HETATM 188 H76 UNL 1 8.595 5.721 4.017 1.00 0.00 H HETATM 189 H77 UNL 1 6.475 6.010 2.797 1.00 0.00 H HETATM 190 H78 UNL 1 3.658 5.685 -0.347 1.00 0.00 H HETATM 191 H79 UNL 1 1.140 6.193 0.872 1.00 0.00 H HETATM 192 H80 UNL 1 2.540 7.789 -0.484 1.00 0.00 H HETATM 193 H81 UNL 1 2.329 6.811 -1.928 1.00 0.00 H HETATM 194 H82 UNL 1 1.165 8.845 -1.943 1.00 0.00 H HETATM 195 H83 UNL 1 0.011 7.551 -2.166 1.00 0.00 H HETATM 196 H84 UNL 1 0.594 9.356 0.267 1.00 0.00 H HETATM 197 H85 UNL 1 -0.564 7.979 0.449 1.00 0.00 H HETATM 198 H86 UNL 1 -1.802 10.020 -0.131 1.00 0.00 H HETATM 199 H87 UNL 1 -0.781 10.294 -1.569 1.00 0.00 H HETATM 200 H88 UNL 1 -3.082 9.019 -1.633 1.00 0.00 H HETATM 201 H89 UNL 1 -1.774 8.531 -2.633 1.00 0.00 H HETATM 202 H90 UNL 1 -1.142 6.110 -0.872 1.00 0.00 H HETATM 203 H91 UNL 1 -1.376 3.187 -1.348 1.00 0.00 H HETATM 204 H92 UNL 1 -2.734 2.398 -3.124 1.00 0.00 H HETATM 205 H93 UNL 1 -3.607 4.498 -5.084 1.00 0.00 H HETATM 206 H94 UNL 1 -4.950 2.922 -7.049 1.00 0.00 H HETATM 207 H95 UNL 1 -6.862 1.672 -7.263 1.00 0.00 H HETATM 208 H96 UNL 1 -8.831 0.582 -4.230 1.00 0.00 H HETATM 209 H97 UNL 1 -5.357 -0.346 -5.455 1.00 0.00 H HETATM 210 H98 UNL 1 -7.005 -1.735 -7.186 1.00 0.00 H HETATM 211 H99 UNL 1 -7.929 -0.243 -7.019 1.00 0.00 H HETATM 212 HA0 UNL 1 -7.568 -1.191 -5.529 1.00 0.00 H HETATM 213 HA1 UNL 1 -4.541 -1.147 -7.274 1.00 0.00 H HETATM 214 HA2 UNL 1 -2.863 3.214 -7.030 1.00 0.00 H HETATM 215 HA3 UNL 1 -0.615 1.793 -5.810 1.00 0.00 H HETATM 216 HA4 UNL 1 -1.980 1.202 -6.885 1.00 0.00 H HETATM 217 HA5 UNL 1 -2.205 1.224 -5.119 1.00 0.00 H HETATM 218 HA6 UNL 1 -0.660 4.196 -7.000 1.00 0.00 H HETATM 219 HA7 UNL 1 -1.880 5.184 -6.084 1.00 0.00 H HETATM 220 HA8 UNL 1 -0.630 4.115 -5.226 1.00 0.00 H HETATM 221 HA9 UNL 1 -3.475 5.358 -0.846 1.00 0.00 H HETATM 222 HB0 UNL 1 -3.316 4.862 1.478 1.00 0.00 H HETATM 223 HB1 UNL 1 -2.945 3.172 1.155 1.00 0.00 H HETATM 224 HB2 UNL 1 -1.643 4.508 1.046 1.00 0.00 H HETATM 225 HB3 UNL 1 -4.476 3.544 -1.985 1.00 0.00 H HETATM 226 HB4 UNL 1 -4.839 3.361 -0.277 1.00 0.00 H HETATM 227 HB5 UNL 1 -3.601 2.296 -0.931 1.00 0.00 H CONECT 1 2 113 114 115 CONECT 2 3 4 116 CONECT 3 117 118 119 CONECT 4 5 120 121 CONECT 5 6 38 122 CONECT 6 7 123 CONECT 7 8 8 9 CONECT 9 10 17 124 CONECT 10 11 125 126 CONECT 11 12 12 16 CONECT 12 13 127 CONECT 13 14 14 128 CONECT 14 15 129 CONECT 15 16 16 130 CONECT 16 131 CONECT 17 18 132 CONECT 18 19 19 20 CONECT 20 21 133 134 CONECT 21 22 135 CONECT 22 23 23 24 CONECT 24 25 136 137 CONECT 25 26 138 CONECT 26 27 27 28 CONECT 28 29 30 139 CONECT 29 140 141 CONECT 30 31 142 143 CONECT 31 32 32 37 CONECT 32 33 144 CONECT 33 34 34 145 CONECT 34 35 36 CONECT 35 146 CONECT 36 37 37 147 CONECT 37 148 CONECT 38 39 39 40 CONECT 40 41 149 CONECT 41 42 49 150 CONECT 42 43 151 152 CONECT 43 44 153 154 CONECT 44 45 155 156 CONECT 45 46 46 CONECT 46 47 48 CONECT 47 157 158 CONECT 48 159 160 CONECT 49 50 50 51 CONECT 51 52 161 CONECT 52 53 60 162 CONECT 53 54 163 164 CONECT 54 55 165 166 CONECT 55 56 167 168 CONECT 56 57 57 CONECT 57 58 59 CONECT 58 169 170 CONECT 59 171 172 CONECT 60 61 61 62 CONECT 62 63 173 CONECT 63 64 69 174 CONECT 64 65 175 176 CONECT 65 66 177 178 CONECT 66 67 68 68 CONECT 67 179 180 CONECT 69 70 70 71 CONECT 71 72 181 CONECT 72 73 80 182 CONECT 73 74 183 184 CONECT 74 75 75 79 CONECT 75 76 185 CONECT 76 77 77 186 CONECT 77 78 187 CONECT 78 79 79 188 CONECT 79 189 CONECT 80 81 81 82 CONECT 82 83 190 CONECT 83 84 89 191 CONECT 84 85 192 193 CONECT 85 86 194 195 CONECT 86 87 196 197 CONECT 87 88 198 199 CONECT 88 200 201 CONECT 89 90 90 91 CONECT 91 92 202 CONECT 92 93 110 203 CONECT 93 94 94 95 CONECT 95 96 204 CONECT 96 97 107 205 CONECT 97 98 98 99 CONECT 99 100 206 CONECT 100 101 104 207 CONECT 101 102 102 103 CONECT 103 208 CONECT 104 105 106 209 CONECT 105 210 211 212 CONECT 106 213 CONECT 107 108 109 214 CONECT 108 215 216 217 CONECT 109 218 219 220 CONECT 110 111 112 221 CONECT 111 222 223 224 CONECT 112 225 226 227 END SMILES for HMDB0012938 (Dynorphin B)CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O INCHI for HMDB0012938 (Dynorphin B)InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48-,49+,50-,51?,52+,53-,54-,55?,59+,60+,61+/m1/s1 3D Structure for HMDB0012938 (Dynorphin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C74H115N21O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1570.8354 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1569.877981359 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 85006-82-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48-,49+,50-,51?,52+,53-,54-,55?,59+,60+,61+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AGTSSZRZBSNTGQ-QHDWWRMQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic homomonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Source
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Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB029218 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 35032554 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Dynorphin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 53481558 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |