Showing metabocard for Attcpl-LHRH (HMDB0248718)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 02:09:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 22:59:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0248718 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Attcpl-LHRH | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Attcpl-LHRH belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Attcpl-LHRH. This compound has been identified in human blood as reported by (PMID: 31557052 ). Attcpl-lhrh is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Attcpl-LHRH is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0248718 (Attcpl-LHRH)Mrv1652309112104102D 102108 0 0 0 0 999 V2000 18.9715 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6056 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7823 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0630 -0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6970 -1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8737 -1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5078 -2.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4163 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5930 -0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2271 -1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4038 -1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0379 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2146 -2.2251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8487 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0254 -3.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3061 -3.6511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1356 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3123 -0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5016 0.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3148 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4343 1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6949 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1184 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3021 1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7905 0.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9975 2.4022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1812 2.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6695 1.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8765 3.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3882 3.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0602 3.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7556 4.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2673 4.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9393 4.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6347 5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 5.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9706 5.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2572 6.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6101 6.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5573 7.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8178 8.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1312 7.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1841 6.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9235 6.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4277 3.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6114 3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3067 4.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0997 3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1544 -1.9082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9777 -1.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3437 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4351 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0692 -3.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5266 -3.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1607 -4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6181 -5.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2522 -6.1334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2584 -2.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7158 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3499 -3.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5391 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9051 -2.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4477 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6244 -1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1670 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5329 -0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3562 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8136 -0.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0755 0.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9965 -3.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8198 -3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1858 -3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2772 -4.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9113 -5.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0880 -5.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1005 -4.3905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5579 -5.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1920 -5.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3812 -5.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8386 -5.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6619 -5.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1031 -4.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9025 -5.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9553 -5.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6025 -6.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4830 -7.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7163 -7.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0691 -7.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1886 -6.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7472 -4.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2898 -3.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4665 -3.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6557 -2.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1983 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5642 -1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1068 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4727 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2960 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7534 -0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3875 -1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6619 0.7854 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27.4790 -2.8061 0.0000 N 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 36 44 1 0 0 0 0 34 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 5 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 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 52 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 63 68 1 0 0 0 0 66 69 1 0 0 0 0 61 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 73 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 84 89 1 0 0 0 0 81 89 1 0 0 0 0 79 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 91 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 95100 1 0 0 0 0 98101 1 0 0 0 0 93102 1 0 0 0 0 M END 3D MOL for HMDB0248718 (Attcpl-LHRH)HMDB0248718
RDKit 3D
Attcpl-LHRH
196202 0 0 0 0 0 0 0 0999 V2000
14.0412 -3.2055 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9212 -1.7895 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8607 -1.0224 0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8686 -1.2381 -0.4779 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3762 0.0998 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4434 1.0370 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3713 2.4561 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0671 2.7825 -1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1572 4.0979 -1.8897 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5375 4.6464 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4112 5.9513 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7659 6.2292 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2528 5.1900 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3813 3.8966 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0312 3.5617 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4311 0.3830 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4990 1.3895 -2.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3655 -0.5133 -1.7805 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0373 -1.7686 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0010 -2.7537 -1.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6594 -1.7837 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3293 -2.5806 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9157 -0.6245 0.3471 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8837 0.1956 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9983 0.0315 1.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8044 1.4805 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6495 2.6063 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7622 3.7598 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5125 3.0408 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4314 2.0436 0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3798 1.6399 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4914 1.1481 2.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9652 1.6987 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1522 0.8345 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7725 -0.3526 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 -1.5543 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0799 -2.0375 -0.3283 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2827 -3.0392 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8272 -4.4010 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8613 -2.7726 1.6482 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 0.8104 1.2009 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 0.6747 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 1.3478 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 -0.2348 1.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 -1.6191 2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6969 -2.5509 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6462 -3.7330 1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 -2.3510 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 -0.8791 1.0464 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1457 -1.2201 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4245 -0.9442 -1.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3712 -2.2342 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2746 -2.6052 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5351 -3.2577 -2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 -4.3346 -1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5846 -5.7174 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 -5.7887 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 -1.5997 0.1355 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9452 -0.7632 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 -0.6107 2.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 -0.1297 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6375 0.2958 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1650 -0.7349 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0440 -1.6029 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5505 -2.8168 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1551 -3.1044 -2.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7551 -4.3916 -2.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4426 -2.2985 -3.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9171 -1.1397 -2.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9244 0.5163 1.7772 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2075 1.8287 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4602 2.4273 0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5031 2.2270 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0769 3.2070 2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9740 3.9651 1.7278 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4361 1.2278 1.0246 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4250 0.6406 1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3481 0.6542 3.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6758 0.0919 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3300 0.3639 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5750 0.5481 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5894 1.5353 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8568 1.4613 -2.7346 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5464 0.4054 -2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8133 0.0460 -2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3248 -0.9243 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5157 -1.5416 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1530 -1.1778 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6963 -0.1454 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6464 1.1250 1.4220 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6285 2.0876 2.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7859 2.1279 3.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4977 3.3311 2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6984 4.4485 2.9428 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9654 3.7255 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0892 2.9510 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7068 3.4791 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9083 3.0235 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5251 1.9724 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0936 1.4653 -0.8725 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-14.9637 1.4513 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7396 1.8918 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9357 -3.5732 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7413 -3.8261 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2224 -3.1202 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3085 -2.0290 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7457 0.0598 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4433 0.7055 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3269 1.1489 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4074 2.0817 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6354 4.6955 -2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8622 6.7725 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7369 7.2300 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7868 5.4344 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9111 3.0526 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7439 -0.3142 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7160 -2.6236 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7086 -2.7223 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3600 -2.4170 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3227 -3.7147 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7876 0.2561 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7631 1.2119 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6435 2.6359 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7276 2.7180 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2517 4.2704 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3603 4.3014 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6515 3.7068 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6761 2.6156 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 2.6088 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7740 1.5014 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 0.8044 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 -0.8732 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3782 -0.2492 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4876 -2.3765 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 -1.2019 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2131 -5.0665 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1146 -4.6863 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3040 -1.9380 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7538 -3.5217 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6920 0.2052 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 0.1642 2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9637 -2.0291 2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 -1.4480 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 -3.2562 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 -3.0464 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 -4.2074 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 -4.2649 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4159 -2.6270 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0242 -3.0206 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9706 -0.6959 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9010 -2.9838 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2488 -1.5487 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 -3.0043 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2215 -2.3416 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 -2.8126 -3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9404 -4.2721 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0184 -4.5711 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 -6.4118 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 -5.7016 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1612 -5.3557 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 -5.2592 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4233 -2.1936 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8523 -1.2640 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0965 1.2467 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5707 0.4627 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3449 -1.3395 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1823 -3.4063 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2406 -5.2396 -2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0744 -2.6546 -4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2643 -0.4389 -3.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3112 0.1448 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6002 2.9868 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 3.9532 2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5888 2.7878 3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0546 3.5756 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2334 0.9885 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6761 -0.8897 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7341 -0.4847 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7612 1.2785 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8891 2.2351 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2358 2.0574 -3.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4524 0.4853 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3223 -1.2249 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9023 -2.3050 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5207 -1.5622 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5287 1.0030 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3078 3.1717 3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8705 5.2416 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7642 4.2122 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8584 4.6991 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1040 3.1960 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2742 4.3059 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3660 3.3610 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4049 0.6085 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3086 1.5766 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
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13 14 1 0
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5 16 1 0
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16 18 1 0
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19 21 1 0
21 22 1 0
21 23 1 0
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24 25 2 0
24 26 1 0
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27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
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35 36 1 0
36 37 1 0
37 38 2 3
38 39 1 0
38 40 1 0
33 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
44 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
52 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
66 68 1 0
68 69 2 0
61 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
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82 83 1 0
83 84 1 0
84 85 2 0
85 86 1 0
86 87 2 0
87 88 1 0
88 89 2 0
79 90 1 0
90 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
96 97 2 0
97 98 1 0
98 99 2 0
99100 1 0
99101 1 0
101102 2 0
15 7 1 0
30 26 1 0
69 63 1 0
89 81 1 0
102 96 1 0
15 10 1 0
89 84 1 0
1103 1 0
1104 1 0
1105 1 0
4106 1 0
5107 1 0
6108 1 0
6109 1 0
8110 1 0
9111 1 0
11112 1 0
12113 1 0
13114 1 0
14115 1 0
18116 1 0
21117 1 0
22118 1 0
22119 1 0
22120 1 0
23121 1 0
26122 1 0
27123 1 0
27124 1 0
28125 1 0
28126 1 0
29127 1 0
29128 1 0
33129 1 0
34130 1 0
34131 1 0
35132 1 0
35133 1 0
36134 1 0
36135 1 0
39136 1 0
39137 1 0
40138 1 0
40139 1 0
41140 1 0
44141 1 0
45142 1 0
45143 1 0
46144 1 0
47145 1 0
47146 1 0
47147 1 0
48148 1 0
48149 1 0
48150 1 0
49151 1 0
52152 1 0
53153 1 0
53154 1 0
54155 1 0
54156 1 0
55157 1 0
55158 1 0
56159 1 0
56160 1 0
57161 1 0
57162 1 0
58163 1 0
61164 1 0
62165 1 0
62166 1 0
64167 1 0
65168 1 0
67169 1 0
68170 1 0
69171 1 0
70172 1 0
73173 1 0
74174 1 0
74175 1 0
75176 1 0
76177 1 0
79178 1 0
80179 1 0
80180 1 0
82181 1 0
83182 1 0
85183 1 0
86184 1 0
87185 1 0
88186 1 0
90187 1 0
93188 1 0
94189 1 0
94190 1 0
95191 1 0
95192 1 0
97193 1 0
98194 1 0
101195 1 0
102196 1 0
M END
3D SDF for HMDB0248718 (Attcpl-LHRH)
Mrv1652309112104102D
102108 0 0 0 0 999 V2000
18.9715 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6056 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7823 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0630 -0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6970 -1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8737 -1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5078 -2.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4163 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5930 -0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2271 -1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4038 -1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0379 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2146 -2.2251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8487 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0254 -3.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3061 -3.6511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1356 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3123 -0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5016 0.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3148 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4343 1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6949 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1184 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3021 1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7905 0.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9975 2.4022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1812 2.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6695 1.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8765 3.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3882 3.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0602 3.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7556 4.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2673 4.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9393 4.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6347 5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1463 5.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9706 5.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2572 6.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6101 6.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5573 7.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8178 8.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1312 7.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1841 6.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9235 6.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4277 3.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6114 3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3067 4.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0997 3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1544 -1.9082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9777 -1.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3437 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4351 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0692 -3.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5266 -3.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1607 -4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6181 -5.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2522 -6.1334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2584 -2.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7158 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3499 -3.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5391 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9051 -2.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4477 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6244 -1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1670 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5329 -0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3562 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8136 -0.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0755 0.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9965 -3.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8198 -3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1858 -3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2772 -4.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9113 -5.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0880 -5.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1005 -4.3905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.5579 -5.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1920 -5.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3812 -5.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8386 -5.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6619 -5.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1031 -4.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9025 -5.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.9553 -5.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6025 -6.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4830 -7.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7163 -7.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0691 -7.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1886 -6.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7472 -4.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.2898 -3.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4665 -3.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6557 -2.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1983 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5642 -1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1068 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4727 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2960 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7534 -0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3875 -1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6619 0.7854 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27.4790 -2.8061 0.0000 N 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
9 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
39 44 1 0 0 0 0
36 44 1 0 0 0 0
34 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
5 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 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
52 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
63 68 1 0 0 0 0
66 69 1 0 0 0 0
61 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
73 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
84 89 1 0 0 0 0
81 89 1 0 0 0 0
79 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
97 98 2 0 0 0 0
98 99 1 0 0 0 0
99100 2 0 0 0 0
95100 1 0 0 0 0
98101 1 0 0 0 0
93102 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0248718
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(N)CC1=CC=C(Cl)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C71H94ClN17O13/c1-39(2)31-55(64(96)83-54(18-11-29-77-71(75)76)70(102)89-30-12-19-60(89)69(101)80-40(3)61(93)88-67(99)57(81-41(4)91)34-44-36-78-51-15-7-5-13-48(44)51)85-63(95)53(17-9-10-28-73)82-65(97)56(33-43-22-26-47(92)27-23-43)86-68(100)59(38-90)87-66(98)58(35-45-37-79-52-16-8-6-14-49(45)52)84-62(94)50(74)32-42-20-24-46(72)25-21-42/h5-8,13-16,20-27,36-37,39-40,50,53-60,78-79,90,92H,9-12,17-19,28-35,38,73-74H2,1-4H3,(H,80,101)(H,81,91)(H,82,97)(H,83,96)(H,84,94)(H,85,95)(H,86,100)(H,87,98)(H4,75,76,77)(H,88,93,99)
> <INCHI_KEY>
SJIRJOKZIDRUQX-UHFFFAOYSA-N
> <FORMULA>
C71H94ClN17O13
> <MOLECULAR_WEIGHT>
1429.09
> <EXACT_MASS>
1427.6905539
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
196
> <JCHEM_AVERAGE_POLARIZABILITY>
152.03510204900192
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-2-[2-(2-{2-[2-amino-3-(4-chlorophenyl)propanamido]-3-(1H-indol-3-yl)propanamido}-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-N-[1-({5-[(diaminomethylidene)amino]-1-[2-({1-[2-acetamido-3-(1H-indol-3-yl)propanamido]-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}carbamoyl)-3-methylbutyl]hexanamide
> <ALOGPS_LOGP>
2.42
> <JCHEM_LOGP>
-0.6196885318546292
> <ALOGPS_LOGS>
-5.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
11.399080006804963
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.408902189620536
> <JCHEM_PKA_STRONGEST_BASIC>
10.805270545280854
> <JCHEM_POLAR_SURFACE_AREA>
487.7599999999999
> <JCHEM_REFRACTIVITY>
378.3483
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.14e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[2-(2-{2-[2-amino-3-(4-chlorophenyl)propanamido]-3-(1H-indol-3-yl)propanamido}-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-N-[1-({5-[(diaminomethylidene)amino]-1-[2-({1-[2-acetamido-3-(1H-indol-3-yl)propanamido]-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}carbamoyl)-3-methylbutyl]hexanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0248718 (Attcpl-LHRH)HMDB0248718
RDKit 3D
Attcpl-LHRH
196202 0 0 0 0 0 0 0 0999 V2000
14.0412 -3.2055 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9212 -1.7895 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8607 -1.0224 0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.4434 1.0370 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.0671 2.7825 -1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1572 4.0979 -1.8897 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5375 4.6464 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4112 5.9513 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7659 6.2292 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2528 5.1900 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3813 3.8966 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0312 3.5617 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4311 0.3830 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4990 1.3895 -2.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.3798 1.6399 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.7276 2.7180 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2517 4.2704 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3603 4.3014 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6515 3.7068 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6761 2.6156 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 2.6088 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7740 1.5014 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 0.8044 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4876 -2.3765 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3040 -1.9380 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6920 0.2052 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 0.1642 2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6049 -1.4480 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5873 -3.0464 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0248718 (Attcpl-LHRH)HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 35.413 1.762 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 34.730 0.382 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 33.194 0.283 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 35.584 -0.900 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 34.901 -2.280 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 33.364 -2.379 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 32.681 -3.759 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 32.510 -1.097 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 30.974 -1.196 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 30.291 -2.576 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 28.754 -2.675 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 28.071 -4.055 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 26.534 -4.153 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 25.851 -5.534 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 24.314 -5.632 0.000 0.00 0.00 N+0 HETATM 16 N UNK 0 26.705 -6.815 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 30.120 0.086 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 28.583 -0.013 0.000 0.00 0.00 O+0 HETATM 19 N UNK 0 30.803 1.466 0.000 0.00 0.00 N+0 HETATM 20 C UNK 0 32.321 1.725 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 32.544 3.248 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 31.164 3.932 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 30.088 2.830 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 28.564 3.053 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 27.609 1.845 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 27.995 4.484 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 26.472 4.707 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 25.516 3.499 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 25.903 6.138 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 26.858 7.346 0.000 0.00 0.00 O+0 HETATM 31 N UNK 0 24.379 6.362 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 23.810 7.793 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 24.766 9.001 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 22.287 8.016 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 21.718 9.447 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 22.673 10.655 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 24.212 10.592 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 24.747 12.036 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 23.539 12.992 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 23.440 14.528 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 22.060 15.211 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 20.778 14.358 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 20.877 12.821 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 22.257 12.138 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 21.332 6.808 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 19.808 7.031 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 19.239 8.462 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 18.853 5.823 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 35.755 -3.562 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 37.292 -3.463 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 37.975 -2.083 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 38.146 -4.745 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 37.463 -6.125 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 38.316 -7.407 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 37.633 -8.787 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 38.487 -10.069 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 37.804 -11.449 0.000 0.00 0.00 N+0 HETATM 58 N UNK 0 39.682 -4.646 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 40.536 -5.928 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 39.853 -7.308 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 42.073 -5.830 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 42.756 -4.449 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 41.902 -3.168 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 40.365 -3.266 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 39.512 -1.985 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 40.195 -0.604 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 41.732 -0.506 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 42.585 -1.787 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 39.341 0.677 0.000 0.00 0.00 O+0 HETATM 70 N UNK 0 42.927 -7.111 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 44.464 -7.013 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 45.147 -5.632 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 45.318 -8.294 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 44.634 -9.674 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 43.098 -9.773 0.000 0.00 0.00 O+0 HETATM 76 N UNK 0 46.854 -8.196 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 47.708 -9.477 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 47.025 -10.858 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 49.245 -9.379 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 50.099 -10.660 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 51.636 -10.562 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 52.459 -9.260 0.000 0.00 0.00 C+0 HETATM 83 N UNK 0 53.951 -9.642 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 54.050 -11.178 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 55.258 -12.134 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 55.035 -13.657 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 53.604 -14.226 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 52.396 -13.271 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 52.619 -11.747 0.000 0.00 0.00 C+0 HETATM 90 N UNK 0 49.928 -7.998 0.000 0.00 0.00 N+0 HETATM 91 C UNK 0 49.074 -6.717 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 47.537 -6.815 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 49.757 -5.337 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 48.903 -4.055 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 49.587 -2.675 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 48.733 -1.393 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 49.416 -0.013 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 50.953 0.086 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 51.806 -1.196 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 51.123 -2.576 0.000 0.00 0.00 C+0 HETATM 101 Cl UNK 0 51.636 1.466 0.000 0.00 0.00 Cl+0 HETATM 102 N UNK 0 51.294 -5.238 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 49 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 17 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 9 18 19 CONECT 18 17 CONECT 19 17 20 23 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 19 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 45 CONECT 35 34 36 CONECT 36 35 37 44 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 44 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 39 36 CONECT 45 34 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 5 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 58 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 CONECT 58 52 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 70 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 69 CONECT 67 66 68 CONECT 68 67 63 CONECT 69 66 CONECT 70 61 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 76 CONECT 74 73 75 CONECT 75 74 CONECT 76 73 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 90 CONECT 80 79 81 CONECT 81 80 82 89 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 89 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 84 81 CONECT 90 79 91 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 102 CONECT 94 93 95 CONECT 95 94 96 100 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 101 CONECT 99 98 100 CONECT 100 99 95 CONECT 101 98 CONECT 102 93 MASTER 0 0 0 0 0 0 0 0 102 0 216 0 END 3D PDB for HMDB0248718 (Attcpl-LHRH)COMPND HMDB0248718 HETATM 1 C1 UNL 1 14.041 -3.205 0.516 1.00 0.00 C HETATM 2 C2 UNL 1 13.921 -1.790 0.187 1.00 0.00 C HETATM 3 O1 UNL 1 14.861 -1.022 0.711 1.00 0.00 O HETATM 4 N1 UNL 1 12.869 -1.238 -0.478 1.00 0.00 N HETATM 5 C3 UNL 1 12.376 0.100 -0.596 1.00 0.00 C HETATM 6 C4 UNL 1 13.443 1.037 -0.277 1.00 0.00 C HETATM 7 C5 UNL 1 13.371 2.456 -0.663 1.00 0.00 C HETATM 8 C6 UNL 1 14.067 2.782 -1.827 1.00 0.00 C HETATM 9 N2 UNL 1 14.157 4.098 -1.890 1.00 0.00 N HETATM 10 C7 UNL 1 13.538 4.646 -0.791 1.00 0.00 C HETATM 11 C8 UNL 1 13.411 5.951 -0.391 1.00 0.00 C HETATM 12 C9 UNL 1 12.766 6.229 0.791 1.00 0.00 C HETATM 13 C10 UNL 1 12.253 5.190 1.553 1.00 0.00 C HETATM 14 C11 UNL 1 12.381 3.897 1.146 1.00 0.00 C HETATM 15 C12 UNL 1 13.031 3.562 -0.032 1.00 0.00 C HETATM 16 C13 UNL 1 11.431 0.383 -1.633 1.00 0.00 C HETATM 17 O2 UNL 1 11.499 1.390 -2.402 1.00 0.00 O HETATM 18 N3 UNL 1 10.366 -0.513 -1.781 1.00 0.00 N HETATM 19 C14 UNL 1 10.037 -1.769 -1.218 1.00 0.00 C HETATM 20 O3 UNL 1 10.001 -2.754 -1.871 1.00 0.00 O HETATM 21 C15 UNL 1 9.659 -1.784 0.295 1.00 0.00 C HETATM 22 C16 UNL 1 10.329 -2.581 1.205 1.00 0.00 C HETATM 23 N4 UNL 1 8.916 -0.625 0.347 1.00 0.00 N HETATM 24 C17 UNL 1 7.884 0.196 0.706 1.00 0.00 C HETATM 25 O4 UNL 1 6.998 0.032 1.512 1.00 0.00 O HETATM 26 C18 UNL 1 7.804 1.480 -0.059 1.00 0.00 C HETATM 27 C19 UNL 1 8.650 2.606 0.209 1.00 0.00 C HETATM 28 C20 UNL 1 7.762 3.760 -0.354 1.00 0.00 C HETATM 29 C21 UNL 1 6.513 3.041 -0.928 1.00 0.00 C HETATM 30 N5 UNL 1 6.431 2.044 0.156 1.00 0.00 N HETATM 31 C22 UNL 1 5.380 1.640 0.873 1.00 0.00 C HETATM 32 O5 UNL 1 5.491 1.148 2.122 1.00 0.00 O HETATM 33 C23 UNL 1 3.965 1.699 0.394 1.00 0.00 C HETATM 34 C24 UNL 1 4.152 0.834 -1.014 1.00 0.00 C HETATM 35 C25 UNL 1 4.772 -0.353 -0.520 1.00 0.00 C HETATM 36 C26 UNL 1 5.336 -1.554 -1.366 1.00 0.00 C HETATM 37 N6 UNL 1 6.080 -2.037 -0.328 1.00 0.00 N HETATM 38 C27 UNL 1 6.283 -3.039 0.285 1.00 0.00 C HETATM 39 N7 UNL 1 5.827 -4.401 0.232 1.00 0.00 N HETATM 40 N8 UNL 1 6.861 -2.773 1.648 1.00 0.00 N HETATM 41 N9 UNL 1 3.211 0.810 1.201 1.00 0.00 N HETATM 42 C28 UNL 1 1.812 0.675 1.036 1.00 0.00 C HETATM 43 O6 UNL 1 1.234 1.348 0.054 1.00 0.00 O HETATM 44 C29 UNL 1 1.051 -0.235 1.828 1.00 0.00 C HETATM 45 C30 UNL 1 1.692 -1.619 2.175 1.00 0.00 C HETATM 46 C31 UNL 1 1.697 -2.551 1.059 1.00 0.00 C HETATM 47 C32 UNL 1 2.646 -3.733 1.605 1.00 0.00 C HETATM 48 C33 UNL 1 2.283 -2.351 -0.246 1.00 0.00 C HETATM 49 N10 UNL 1 -0.032 -0.879 1.046 1.00 0.00 N HETATM 50 C34 UNL 1 -0.146 -1.220 -0.272 1.00 0.00 C HETATM 51 O7 UNL 1 0.425 -0.944 -1.326 1.00 0.00 O HETATM 52 C35 UNL 1 -1.371 -2.234 -0.322 1.00 0.00 C HETATM 53 C36 UNL 1 -1.275 -2.605 -1.825 1.00 0.00 C HETATM 54 C37 UNL 1 -2.535 -3.258 -2.128 1.00 0.00 C HETATM 55 C38 UNL 1 -3.298 -4.335 -1.715 1.00 0.00 C HETATM 56 C39 UNL 1 -2.585 -5.717 -1.555 1.00 0.00 C HETATM 57 N11 UNL 1 -2.276 -5.789 -0.110 1.00 0.00 N HETATM 58 N12 UNL 1 -2.431 -1.600 0.135 1.00 0.00 N HETATM 59 C40 UNL 1 -2.945 -0.763 1.121 1.00 0.00 C HETATM 60 O8 UNL 1 -2.221 -0.611 2.250 1.00 0.00 O HETATM 61 C41 UNL 1 -4.103 -0.130 0.846 1.00 0.00 C HETATM 62 C42 UNL 1 -4.638 0.296 -0.565 1.00 0.00 C HETATM 63 C43 UNL 1 -5.165 -0.735 -1.402 1.00 0.00 C HETATM 64 C44 UNL 1 -6.044 -1.603 -0.632 1.00 0.00 C HETATM 65 C45 UNL 1 -6.550 -2.817 -1.200 1.00 0.00 C HETATM 66 C46 UNL 1 -6.155 -3.104 -2.550 1.00 0.00 C HETATM 67 O9 UNL 1 -6.755 -4.392 -2.923 1.00 0.00 O HETATM 68 C47 UNL 1 -5.443 -2.298 -3.180 1.00 0.00 C HETATM 69 C48 UNL 1 -4.917 -1.140 -2.720 1.00 0.00 C HETATM 70 N13 UNL 1 -4.924 0.516 1.777 1.00 0.00 N HETATM 71 C49 UNL 1 -5.208 1.829 1.245 1.00 0.00 C HETATM 72 O10 UNL 1 -4.460 2.427 0.490 1.00 0.00 O HETATM 73 C50 UNL 1 -6.503 2.227 1.642 1.00 0.00 C HETATM 74 C51 UNL 1 -7.077 3.207 2.512 1.00 0.00 C HETATM 75 O11 UNL 1 -7.974 3.965 1.728 1.00 0.00 O HETATM 76 N14 UNL 1 -7.436 1.228 1.025 1.00 0.00 N HETATM 77 C52 UNL 1 -8.425 0.641 1.838 1.00 0.00 C HETATM 78 O12 UNL 1 -8.348 0.654 3.032 1.00 0.00 O HETATM 79 C53 UNL 1 -9.676 0.092 1.142 1.00 0.00 C HETATM 80 C54 UNL 1 -9.330 0.364 -0.367 1.00 0.00 C HETATM 81 C55 UNL 1 -10.575 0.548 -1.174 1.00 0.00 C HETATM 82 C56 UNL 1 -10.589 1.535 -2.148 1.00 0.00 C HETATM 83 N15 UNL 1 -11.857 1.461 -2.735 1.00 0.00 N HETATM 84 C57 UNL 1 -12.546 0.405 -2.070 1.00 0.00 C HETATM 85 C58 UNL 1 -13.813 0.046 -2.218 1.00 0.00 C HETATM 86 C59 UNL 1 -14.325 -0.924 -1.426 1.00 0.00 C HETATM 87 C60 UNL 1 -13.516 -1.542 -0.480 1.00 0.00 C HETATM 88 C61 UNL 1 -12.153 -1.178 -0.309 1.00 0.00 C HETATM 89 C62 UNL 1 -11.696 -0.145 -1.174 1.00 0.00 C HETATM 90 N16 UNL 1 -10.646 1.125 1.422 1.00 0.00 N HETATM 91 C63 UNL 1 -10.628 2.088 2.418 1.00 0.00 C HETATM 92 O13 UNL 1 -9.786 2.128 3.378 1.00 0.00 O HETATM 93 C64 UNL 1 -11.498 3.331 2.434 1.00 0.00 C HETATM 94 N17 UNL 1 -10.698 4.448 2.943 1.00 0.00 N HETATM 95 C65 UNL 1 -11.965 3.725 1.067 1.00 0.00 C HETATM 96 C66 UNL 1 -13.089 2.951 0.545 1.00 0.00 C HETATM 97 C67 UNL 1 -13.707 3.479 -0.591 1.00 0.00 C HETATM 98 C68 UNL 1 -14.908 3.024 -1.067 1.00 0.00 C HETATM 99 C69 UNL 1 -15.525 1.972 -0.312 1.00 0.00 C HETATM 100 CL1 UNL 1 -17.094 1.465 -0.873 1.00 0.00 CL HETATM 101 C70 UNL 1 -14.964 1.451 0.811 1.00 0.00 C HETATM 102 C71 UNL 1 -13.740 1.892 1.209 1.00 0.00 C HETATM 103 H1 UNL 1 12.936 -3.573 0.555 1.00 0.00 H HETATM 104 H2 UNL 1 14.741 -3.826 0.160 1.00 0.00 H HETATM 105 H3 UNL 1 14.222 -3.120 1.696 1.00 0.00 H HETATM 106 H4 UNL 1 12.309 -2.029 -1.129 1.00 0.00 H HETATM 107 H5 UNL 1 11.746 0.060 0.449 1.00 0.00 H HETATM 108 H6 UNL 1 14.443 0.706 -0.251 1.00 0.00 H HETATM 109 H7 UNL 1 13.327 1.149 0.958 1.00 0.00 H HETATM 110 H8 UNL 1 14.407 2.082 -2.554 1.00 0.00 H HETATM 111 H9 UNL 1 14.635 4.696 -2.648 1.00 0.00 H HETATM 112 H10 UNL 1 13.862 6.773 -0.956 1.00 0.00 H HETATM 113 H11 UNL 1 12.737 7.230 1.177 1.00 0.00 H HETATM 114 H12 UNL 1 11.787 5.434 2.513 1.00 0.00 H HETATM 115 H13 UNL 1 11.911 3.053 1.696 1.00 0.00 H HETATM 116 H14 UNL 1 9.744 -0.314 -2.651 1.00 0.00 H HETATM 117 H15 UNL 1 8.716 -2.624 0.017 1.00 0.00 H HETATM 118 H16 UNL 1 9.709 -2.722 2.224 1.00 0.00 H HETATM 119 H17 UNL 1 11.360 -2.417 1.502 1.00 0.00 H HETATM 120 H18 UNL 1 10.323 -3.715 0.902 1.00 0.00 H HETATM 121 H19 UNL 1 9.788 0.256 0.111 1.00 0.00 H HETATM 122 H20 UNL 1 7.763 1.212 -1.207 1.00 0.00 H HETATM 123 H21 UNL 1 9.643 2.636 -0.225 1.00 0.00 H HETATM 124 H22 UNL 1 8.728 2.718 1.337 1.00 0.00 H HETATM 125 H23 UNL 1 8.252 4.270 -1.099 1.00 0.00 H HETATM 126 H24 UNL 1 7.360 4.301 0.500 1.00 0.00 H HETATM 127 H25 UNL 1 5.652 3.707 -0.859 1.00 0.00 H HETATM 128 H26 UNL 1 6.676 2.616 -1.889 1.00 0.00 H HETATM 129 H27 UNL 1 3.509 2.609 0.156 1.00 0.00 H HETATM 130 H28 UNL 1 4.774 1.501 -1.555 1.00 0.00 H HETATM 131 H29 UNL 1 3.077 0.804 -1.302 1.00 0.00 H HETATM 132 H30 UNL 1 3.946 -0.873 0.137 1.00 0.00 H HETATM 133 H31 UNL 1 5.378 -0.249 0.453 1.00 0.00 H HETATM 134 H32 UNL 1 4.488 -2.376 -1.478 1.00 0.00 H HETATM 135 H33 UNL 1 5.340 -1.202 -2.349 1.00 0.00 H HETATM 136 H34 UNL 1 6.213 -5.066 -0.471 1.00 0.00 H HETATM 137 H35 UNL 1 5.115 -4.686 0.884 1.00 0.00 H HETATM 138 H36 UNL 1 7.304 -1.938 1.954 1.00 0.00 H HETATM 139 H37 UNL 1 6.754 -3.522 2.363 1.00 0.00 H HETATM 140 H38 UNL 1 3.692 0.205 1.966 1.00 0.00 H HETATM 141 H39 UNL 1 0.643 0.164 2.750 1.00 0.00 H HETATM 142 H40 UNL 1 0.964 -2.029 2.907 1.00 0.00 H HETATM 143 H41 UNL 1 2.605 -1.448 2.584 1.00 0.00 H HETATM 144 H42 UNL 1 0.805 -3.256 0.924 1.00 0.00 H HETATM 145 H43 UNL 1 3.587 -3.046 1.727 1.00 0.00 H HETATM 146 H44 UNL 1 2.341 -4.207 2.431 1.00 0.00 H HETATM 147 H45 UNL 1 2.860 -4.265 0.640 1.00 0.00 H HETATM 148 H46 UNL 1 3.416 -2.627 -0.076 1.00 0.00 H HETATM 149 H47 UNL 1 2.024 -3.021 -1.029 1.00 0.00 H HETATM 150 H48 UNL 1 2.287 -1.311 -0.618 1.00 0.00 H HETATM 151 H49 UNL 1 -0.971 -0.696 1.552 1.00 0.00 H HETATM 152 H50 UNL 1 -0.901 -2.984 0.266 1.00 0.00 H HETATM 153 H51 UNL 1 -1.249 -1.549 -2.260 1.00 0.00 H HETATM 154 H52 UNL 1 -0.310 -3.004 -2.018 1.00 0.00 H HETATM 155 H53 UNL 1 -3.221 -2.342 -1.613 1.00 0.00 H HETATM 156 H54 UNL 1 -2.773 -2.813 -3.167 1.00 0.00 H HETATM 157 H55 UNL 1 -3.940 -4.272 -0.784 1.00 0.00 H HETATM 158 H56 UNL 1 -4.018 -4.571 -2.536 1.00 0.00 H HETATM 159 H57 UNL 1 -3.261 -6.412 -1.822 1.00 0.00 H HETATM 160 H58 UNL 1 -1.638 -5.702 -2.146 1.00 0.00 H HETATM 161 H59 UNL 1 -3.161 -5.356 0.406 1.00 0.00 H HETATM 162 H60 UNL 1 -1.478 -5.259 0.225 1.00 0.00 H HETATM 163 H61 UNL 1 -3.423 -2.194 -0.184 1.00 0.00 H HETATM 164 H62 UNL 1 -4.852 -1.264 0.815 1.00 0.00 H HETATM 165 H63 UNL 1 -5.096 1.247 -0.568 1.00 0.00 H HETATM 166 H64 UNL 1 -3.571 0.463 -1.054 1.00 0.00 H HETATM 167 H65 UNL 1 -6.345 -1.340 0.317 1.00 0.00 H HETATM 168 H66 UNL 1 -7.182 -3.406 -0.614 1.00 0.00 H HETATM 169 H67 UNL 1 -6.241 -5.240 -2.530 1.00 0.00 H HETATM 170 H68 UNL 1 -5.074 -2.655 -4.237 1.00 0.00 H HETATM 171 H69 UNL 1 -4.264 -0.439 -3.260 1.00 0.00 H HETATM 172 H70 UNL 1 -5.311 0.145 2.656 1.00 0.00 H HETATM 173 H71 UNL 1 -6.600 2.987 0.532 1.00 0.00 H HETATM 174 H72 UNL 1 -6.259 3.953 2.905 1.00 0.00 H HETATM 175 H73 UNL 1 -7.589 2.788 3.411 1.00 0.00 H HETATM 176 H74 UNL 1 -8.055 3.576 0.805 1.00 0.00 H HETATM 177 H75 UNL 1 -7.233 0.989 0.049 1.00 0.00 H HETATM 178 H76 UNL 1 -9.676 -0.890 1.423 1.00 0.00 H HETATM 179 H77 UNL 1 -8.734 -0.485 -0.766 1.00 0.00 H HETATM 180 H78 UNL 1 -8.761 1.278 -0.395 1.00 0.00 H HETATM 181 H79 UNL 1 -9.889 2.235 -2.444 1.00 0.00 H HETATM 182 H80 UNL 1 -12.236 2.057 -3.448 1.00 0.00 H HETATM 183 H81 UNL 1 -14.452 0.485 -2.971 1.00 0.00 H HETATM 184 H82 UNL 1 -15.322 -1.225 -1.549 1.00 0.00 H HETATM 185 H83 UNL 1 -13.902 -2.305 0.170 1.00 0.00 H HETATM 186 H84 UNL 1 -11.521 -1.562 0.410 1.00 0.00 H HETATM 187 H85 UNL 1 -11.529 1.003 0.925 1.00 0.00 H HETATM 188 H86 UNL 1 -12.308 3.172 3.177 1.00 0.00 H HETATM 189 H87 UNL 1 -10.871 5.242 2.196 1.00 0.00 H HETATM 190 H88 UNL 1 -9.764 4.212 2.992 1.00 0.00 H HETATM 191 H89 UNL 1 -11.858 4.699 0.716 1.00 0.00 H HETATM 192 H90 UNL 1 -11.104 3.196 0.380 1.00 0.00 H HETATM 193 H91 UNL 1 -13.274 4.306 -1.175 1.00 0.00 H HETATM 194 H92 UNL 1 -15.366 3.361 -1.992 1.00 0.00 H HETATM 195 H93 UNL 1 -15.405 0.609 1.364 1.00 0.00 H HETATM 196 H94 UNL 1 -13.309 1.577 2.154 1.00 0.00 H CONECT 1 2 103 104 105 CONECT 2 3 3 4 CONECT 4 5 106 CONECT 5 6 16 107 CONECT 6 7 108 109 CONECT 7 8 8 15 CONECT 8 9 110 CONECT 9 10 111 CONECT 10 11 11 15 CONECT 11 12 112 CONECT 12 13 13 113 CONECT 13 14 114 CONECT 14 15 15 115 CONECT 16 17 17 18 CONECT 18 19 116 CONECT 19 20 20 21 CONECT 21 22 23 117 CONECT 22 118 119 120 CONECT 23 24 121 CONECT 24 25 25 26 CONECT 26 27 30 122 CONECT 27 28 123 124 CONECT 28 29 125 126 CONECT 29 30 127 128 CONECT 30 31 CONECT 31 32 32 33 CONECT 33 34 41 129 CONECT 34 35 130 131 CONECT 35 36 132 133 CONECT 36 37 134 135 CONECT 37 38 38 CONECT 38 39 40 CONECT 39 136 137 CONECT 40 138 139 CONECT 41 42 140 CONECT 42 43 43 44 CONECT 44 45 49 141 CONECT 45 46 142 143 CONECT 46 47 48 144 CONECT 47 145 146 147 CONECT 48 148 149 150 CONECT 49 50 151 CONECT 50 51 51 52 CONECT 52 53 58 152 CONECT 53 54 153 154 CONECT 54 55 155 156 CONECT 55 56 157 158 CONECT 56 57 159 160 CONECT 57 161 162 CONECT 58 59 163 CONECT 59 60 60 61 CONECT 61 62 70 164 CONECT 62 63 165 166 CONECT 63 64 64 69 CONECT 64 65 167 CONECT 65 66 66 168 CONECT 66 67 68 CONECT 67 169 CONECT 68 69 69 170 CONECT 69 171 CONECT 70 71 172 CONECT 71 72 72 73 CONECT 73 74 76 173 CONECT 74 75 174 175 CONECT 75 176 CONECT 76 77 177 CONECT 77 78 78 79 CONECT 79 80 90 178 CONECT 80 81 179 180 CONECT 81 82 82 89 CONECT 82 83 181 CONECT 83 84 182 CONECT 84 85 85 89 CONECT 85 86 183 CONECT 86 87 87 184 CONECT 87 88 185 CONECT 88 89 89 186 CONECT 90 91 187 CONECT 91 92 92 93 CONECT 93 94 95 188 CONECT 94 189 190 CONECT 95 96 191 192 CONECT 96 97 97 102 CONECT 97 98 193 CONECT 98 99 99 194 CONECT 99 100 101 CONECT 101 102 102 195 CONECT 102 196 END SMILES for HMDB0248718 (Attcpl-LHRH)CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(N)CC1=CC=C(Cl)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(C)=O INCHI for HMDB0248718 (Attcpl-LHRH)InChI=1S/C71H94ClN17O13/c1-39(2)31-55(64(96)83-54(18-11-29-77-71(75)76)70(102)89-30-12-19-60(89)69(101)80-40(3)61(93)88-67(99)57(81-41(4)91)34-44-36-78-51-15-7-5-13-48(44)51)85-63(95)53(17-9-10-28-73)82-65(97)56(33-43-22-26-47(92)27-23-43)86-68(100)59(38-90)87-66(98)58(35-45-37-79-52-16-8-6-14-49(45)52)84-62(94)50(74)32-42-20-24-46(72)25-21-42/h5-8,13-16,20-27,36-37,39-40,50,53-60,78-79,90,92H,9-12,17-19,28-35,38,73-74H2,1-4H3,(H,80,101)(H,81,91)(H,82,97)(H,83,96)(H,84,94)(H,85,95)(H,86,100)(H,87,98)(H4,75,76,77)(H,88,93,99) 3D Structure for HMDB0248718 (Attcpl-LHRH) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C71H94ClN17O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1429.09 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1427.6905539 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-amino-2-[2-(2-{2-[2-amino-3-(4-chlorophenyl)propanamido]-3-(1H-indol-3-yl)propanamido}-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-N-[1-({5-[(diaminomethylidene)amino]-1-[2-({1-[2-acetamido-3-(1H-indol-3-yl)propanamido]-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}carbamoyl)-3-methylbutyl]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-amino-2-[2-(2-{2-[2-amino-3-(4-chlorophenyl)propanamido]-3-(1H-indol-3-yl)propanamido}-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-N-[1-({5-[(diaminomethylidene)amino]-1-[2-({1-[2-acetamido-3-(1H-indol-3-yl)propanamido]-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}carbamoyl)-3-methylbutyl]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(N)CC1=CC=C(Cl)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C71H94ClN17O13/c1-39(2)31-55(64(96)83-54(18-11-29-77-71(75)76)70(102)89-30-12-19-60(89)69(101)80-40(3)61(93)88-67(99)57(81-41(4)91)34-44-36-78-51-15-7-5-13-48(44)51)85-63(95)53(17-9-10-28-73)82-65(97)56(33-43-22-26-47(92)27-23-43)86-68(100)59(38-90)87-66(98)58(35-45-37-79-52-16-8-6-14-49(45)52)84-62(94)50(74)32-42-20-24-46(72)25-21-42/h5-8,13-16,20-27,36-37,39-40,50,53-60,78-79,90,92H,9-12,17-19,28-35,38,73-74H2,1-4H3,(H,80,101)(H,81,91)(H,82,97)(H,83,96)(H,84,94)(H,85,95)(H,86,100)(H,87,98)(H4,75,76,77)(H,88,93,99) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SJIRJOKZIDRUQX-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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