Showing metabocard for Tendamistat (12-26) (HMDB0258814)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 20:34:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 23:15:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0258814 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tendamistat (12-26) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1-hydroxypropylidene]amino}-3-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)propanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on 3-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1-hydroxypropylidene]amino}-3-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tendamistat (12-26) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tendamistat (12-26) 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 HMDB0258814 (Tendamistat (12-26))Mrv1652309112122342D 127130 0 0 0 0 999 V2000 33.3028 -10.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0906 -11.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2724 -11.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6966 -10.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4844 -10.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6662 -11.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4540 -11.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0602 -12.1388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2420 -12.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0298 -13.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2116 -13.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9994 -14.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1812 -15.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5752 -15.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7874 -15.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6056 -14.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7570 -16.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6360 -13.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8482 -13.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8178 -14.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2118 -14.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4240 -14.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8180 -15.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0302 -14.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8484 -14.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4242 -15.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3936 -15.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1814 -15.9175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7876 -16.2324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9694 -17.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7572 -17.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9390 -18.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3634 -17.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5756 -17.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5452 -18.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9392 -18.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1210 -19.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9088 -20.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5700 -19.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2436 -19.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9987 -20.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4202 -21.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0169 -22.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1919 -22.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7704 -21.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1737 -20.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1514 -18.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5454 -19.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9696 -17.9118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1818 -17.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5758 -18.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7880 -17.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1820 -18.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3941 -18.2966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7881 -18.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9699 -19.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0003 -18.6115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0000 -16.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6060 -16.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2122 -16.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0304 -15.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6364 -15.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4546 -14.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6668 -14.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4850 -13.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0910 -12.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8788 -13.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0606 -13.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9092 -12.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2426 -15.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6366 -16.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0608 -14.7629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2729 -14.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6669 -15.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8791 -14.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0911 -13.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6972 -13.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3033 -13.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1215 -12.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7275 -12.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5457 -11.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1517 -10.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9396 -10.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9699 -9.9346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3337 -12.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7277 -12.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1519 -11.6140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3641 -11.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7581 -11.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1823 -10.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7883 -10.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3945 -10.3194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2127 -9.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8187 -8.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6369 -8.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8491 -7.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2429 -7.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4249 -9.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8189 -9.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2431 -8.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4553 -8.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8493 -8.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0615 -8.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4555 -9.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8797 -7.7303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2735 -7.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8795 -6.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4857 -7.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3039 -6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5161 -6.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3343 -5.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9101 -6.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0904 -10.2145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9086 -9.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1208 -9.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5146 -8.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3024 -9.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9084 -8.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4842 -9.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3328 -8.0452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9388 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7266 -7.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7570 -6.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3630 -6.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1812 -5.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1509 -6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9692 -6.4358 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 2 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 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 18 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 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 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 44 45 1 0 0 0 0 45 46 2 0 0 0 0 41 46 1 0 0 0 0 38 46 1 0 0 0 0 36 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 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 2 0 0 0 0 55 57 1 0 0 0 0 50 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 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 2 0 0 0 0 70 72 1 0 0 0 0 72 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 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 79 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 92 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 95 97 1 0 0 0 0 93 98 1 0 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 103105 1 0 0 0 0 101106 1 0 0 0 0 106107 2 0 0 0 0 106108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 2 0 0 0 0 110112 1 0 0 0 0 5113 1 0 0 0 0 113114 1 0 0 0 0 114115 2 0 0 0 0 114116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 117119 1 0 0 0 0 116120 1 0 0 0 0 120121 1 0 0 0 0 121122 2 0 0 0 0 121123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 124126 1 0 0 0 0 123127 1 0 0 0 0 M END 3D MOL for HMDB0258814 (Tendamistat (12-26))HMDB0258814
RDKit 3D
Tendamistat (12-26)
241244 0 0 0 0 0 0 0 0999 V2000
2.0556 1.7398 8.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6524 1.4662 6.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 0.7457 6.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 2.5075 5.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 3.5875 5.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 4.1370 4.4805 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8280 5.0817 4.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6759 5.6148 5.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 5.4354 3.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4316 5.3449 2.2075 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 6.3092 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 7.4233 1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 6.1936 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 5.0573 -0.8603 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2283 7.4327 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 7.2150 -2.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 8.5430 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 4.4149 3.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9620 4.6263 4.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1240 4.8192 2.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 2.7349 5.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 1.6722 5.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7397 2.9101 4.1120 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7296 1.8486 4.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0918 0.4993 3.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9665 -0.6177 4.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2548 -1.8195 3.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8152 -2.8827 4.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0702 -2.7516 5.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5647 -3.8150 6.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8123 -1.5626 6.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2849 -0.5419 5.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1680 2.0039 2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3722 2.2483 2.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 1.8247 1.6650 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 1.6649 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5881 3.3447 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 4.1806 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3062 4.1859 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 4.9854 -1.7692 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 3.5311 -0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 1.5690 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7103 2.1660 -1.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9769 0.5217 0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 0.4804 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 1.2704 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 0.5091 1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 -0.6816 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1508 -0.9892 -1.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5387 -1.7039 0.1709 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 -2.6234 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2681 -3.7178 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6880 -5.0222 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2776 -5.6298 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 -6.9024 -1.5186 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5754 -7.1123 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9100 -8.3041 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9331 -8.1977 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6570 -7.0600 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3040 -5.8836 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 -5.9715 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8525 -2.6551 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1565 -2.4982 1.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 -2.8744 -1.1091 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9167 -3.0624 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8822 -3.3454 -3.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 -4.7063 -3.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1637 -4.9713 -4.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2998 -4.0111 -5.5353 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2852 -4.4960 -6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8066 -3.7194 -7.3447 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 -5.8008 -6.2455 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7015 -1.9287 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9572 -1.8239 0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0314 -0.9903 -2.1133 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6973 0.2268 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3252 0.9260 -3.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6275 2.2851 -2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5761 2.4172 -1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6008 3.6161 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6577 4.5671 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6294 5.7868 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6764 4.3862 -1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6846 3.2480 -2.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9117 1.1141 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5769 1.4533 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 1.4005 -1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 1.8585 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3226 3.3396 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9518 3.7689 -0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 1.4356 -2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9050 0.9841 -3.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6823 1.4370 -3.3370 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 0.9871 -4.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 1.5043 -5.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 0.8524 -6.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0258814 (Tendamistat (12-26))
Mrv1652309112122342D
127130 0 0 0 0 999 V2000
33.3028 -10.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.3039 -6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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36.7570 -6.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3630 -6.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1812 -5.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1509 -6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9692 -6.4358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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123127 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0258814
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CC(NC(=O)C(NC(=O)C(N)C(C)C)C(C)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(O)=O)C(=O)NC(CC(N)=O)C(=O)NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C79H114N22O26/c1-36(2)26-50(98-78(127)64(39(6)104)101-77(126)63(83)37(3)4)70(119)95-51(27-40-13-17-43(105)18-14-40)71(120)91-49(22-24-59(81)108)69(118)99-57(35-103)76(125)96-53(29-42-32-87-46-11-8-7-10-45(42)46)73(122)90-47(12-9-25-86-79(84)85)68(117)94-52(28-41-15-19-44(106)20-16-41)72(121)100-56(34-102)75(124)92-48(21-23-58(80)107)67(116)89-38(5)65(114)93-55(31-61(110)111)74(123)97-54(30-60(82)109)66(115)88-33-62(112)113/h7-8,10-11,13-20,32,36-39,47-57,63-64,87,102-106H,9,12,21-31,33-35,83H2,1-6H3,(H2,80,107)(H2,81,108)(H2,82,109)(H,88,115)(H,89,116)(H,90,122)(H,91,120)(H,92,124)(H,93,114)(H,94,117)(H,95,119)(H,96,125)(H,97,123)(H,98,127)(H,99,118)(H,100,121)(H,101,126)(H,110,111)(H,112,113)(H4,84,85,86)
> <INCHI_KEY>
QFVHHVFVZLFPHM-UHFFFAOYSA-N
> <FORMULA>
C79H114N22O26
> <MOLECULAR_WEIGHT>
1787.909
> <EXACT_MASS>
1786.827461879
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
241
> <JCHEM_AVERAGE_POLARIZABILITY>
180.96173763277488
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]-4-methylpentanamido}-3-(4-hydroxyphenyl)propanamido)-4-carbamoylbutanamido]-3-hydroxypropanamido}-3-(1H-indol-3-yl)propanamido)-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]propanamido}-3-({2-carbamoyl-1-[(carboxymethyl)carbamoyl]ethyl}carbamoyl)propanoic acid
> <ALOGPS_LOGP>
-1.50
> <JCHEM_LOGP>
-14.01130051343359
> <ALOGPS_LOGS>
-4.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.7256602539413497
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0656701146990053
> <JCHEM_PKA_STRONGEST_BASIC>
11.642281855181382
> <JCHEM_POLAR_SURFACE_AREA>
816.1300000000001
> <JCHEM_REFRACTIVITY>
451.3354
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.66e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]-4-methylpentanamido}-3-(4-hydroxyphenyl)propanamido)-4-carbamoylbutanamido]-3-hydroxypropanamido}-3-(1H-indol-3-yl)propanamido)-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]propanamido}-3-{[2-carbamoyl-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0258814 (Tendamistat (12-26))HMDB0258814
RDKit 3D
Tendamistat (12-26)
241244 0 0 0 0 0 0 0 0999 V2000
2.0556 1.7398 8.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6524 1.4662 6.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 0.7457 6.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 2.5075 5.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 3.5875 5.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 4.1370 4.4805 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8280 5.0817 4.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6759 5.6148 5.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 5.4354 3.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4316 5.3449 2.2075 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 6.3092 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 7.4233 1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 6.1936 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 5.0573 -0.8603 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2283 7.4327 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 7.2150 -2.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 8.5430 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 4.4149 3.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9620 4.6263 4.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1240 4.8192 2.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 2.7349 5.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 1.6722 5.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7397 2.9101 4.1120 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7296 1.8486 4.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0918 0.4993 3.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9665 -0.6177 4.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2548 -1.8195 3.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8152 -2.8827 4.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0702 -2.7516 5.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5647 -3.8150 6.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8123 -1.5626 6.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2849 -0.5419 5.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1680 2.0039 2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3722 2.2483 2.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 1.8247 1.6650 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 1.6649 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5881 3.3447 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 4.1806 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3062 4.1859 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 4.9854 -1.7692 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 3.5311 -0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 1.5690 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7103 2.1660 -1.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9769 0.5217 0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 0.4804 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 1.2704 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 0.5091 1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 -0.6816 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2852 -4.4960 -6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8066 -3.7194 -7.3447 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 -5.8008 -6.2455 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7015 -1.9287 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9572 -1.8239 0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0314 -0.9903 -2.1133 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6973 0.2268 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3252 0.9260 -3.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6275 2.2851 -2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5761 2.4172 -1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9117 1.1141 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3226 3.3396 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9518 3.7689 -0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9050 0.9841 -3.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6823 1.4370 -3.3370 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 0.9871 -4.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 1.5043 -5.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7016 1.6828 -7.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 2.4793 -6.5666 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 1.6702 -8.4247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 0.7280 -4.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1047 1.5943 -4.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 -0.6172 -4.7196 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7962 -1.3648 -4.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8304 -0.2707 -5.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 -1.6653 -3.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -0.7530 -2.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8386 -3.0377 -3.1189 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -3.4226 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8608 -2.3943 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8814 -3.1670 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3362 -3.0367 -0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3567 -4.2767 -1.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4335 -4.2286 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 -5.4117 -1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6033 -3.7699 0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4097 -4.3326 1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 -3.5706 2.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8728 -2.7999 3.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9584 -1.3865 3.3956 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6790 -3.1630 2.9397 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 -5.7951 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6732 -6.6723 1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 -6.0990 2.7142 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -7.1390 3.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2095 -6.4774 4.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 -5.5214 4.9585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 -6.8043 4.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 1.6370 8.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8301 0.9701 8.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 2.7752 8.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2254 0.5712 6.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3674 0.9815 6.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2121 1.0642 7.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4209 -0.3442 6.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 3.2634 6.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9779 2.2404 4.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 4.1172 6.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0187 3.8007 3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 6.4086 3.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 4.4901 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6932 6.0337 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 4.8857 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 5.4421 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3119 6.6045 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 8.1590 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 8.3261 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 9.4905 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 8.3128 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8866 3.4282 3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3727 4.5371 5.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7829 3.8822 4.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4657 5.6266 4.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 4.6469 2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7157 3.7475 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4840 1.9023 4.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8950 0.2681 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1012 0.4113 4.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0809 -1.8986 2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0155 -3.7855 4.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9337 -4.4009 7.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0449 -1.4678 7.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0976 0.4524 6.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9235 1.6819 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 1.4142 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 3.3733 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1406 3.3571 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5201 4.2339 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 5.2799 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1926 5.8285 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8824 4.7232 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 -0.1520 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 1.2496 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 1.9030 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 2.0614 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9510 0.9651 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2371 -1.5334 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0222 -3.5467 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4285 -3.2002 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0448 -3.7575 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 -5.2387 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0317 -7.6207 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 -9.1900 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1912 -9.0849 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 -6.9825 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 -5.0667 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9903 -2.6123 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3956 -3.9954 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7800 -3.2192 -3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1134 -2.6497 -3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1426 -5.4258 -3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4020 -4.9862 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2234 -4.8201 -5.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 -6.0018 -5.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3771 -3.0224 -5.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1291 -3.8003 -8.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 -6.0856 -5.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6012 -6.4226 -7.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6752 -1.1271 -3.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6564 -0.1131 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8086 0.9960 -3.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3362 0.4858 -3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3206 1.6515 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3604 3.6930 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0790 5.8158 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9701 5.1482 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9344 3.0254 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5204 0.2720 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7119 1.4514 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2338 3.6050 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8167 3.1811 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9223 1.8644 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6238 -0.1380 -4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9600 1.6382 -6.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 2.6247 -5.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 0.2063 -5.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 -0.0013 -7.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5751 2.0403 -6.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5007 3.4724 -6.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2593 -1.2495 -4.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8907 -2.1279 -5.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 -0.8837 -5.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 0.0260 -6.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 0.4341 -4.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 -3.7052 -3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4229 -4.1939 -2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 -2.1530 -2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5174 -1.5549 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1452 -5.2093 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 -2.7255 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6338 -4.5258 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 -2.9944 3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0370 -4.3810 3.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2919 -0.9881 4.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 -0.7592 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 -5.1478 2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9630 -7.5523 4.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -7.9706 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 -6.0239 3.8562 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
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124240 1 0
127241 1 0
M END
PDB for HMDB0258814 (Tendamistat (12-26))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 62.165 -20.243 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 63.636 -20.700 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 63.975 -22.202 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 64.767 -19.655 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 66.238 -20.112 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 66.577 -21.614 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 68.048 -22.071 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 65.446 -22.659 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 65.785 -24.161 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 67.256 -24.618 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 67.595 -26.121 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 69.066 -26.578 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 69.405 -28.080 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 68.274 -29.125 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 66.803 -28.668 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 66.464 -27.165 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 68.613 -30.627 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 64.654 -25.206 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 63.183 -24.749 0.000 0.00 0.00 O+0 HETATM 20 N UNK 0 64.993 -26.708 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 63.862 -27.753 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 62.391 -27.296 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 61.260 -28.341 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 59.790 -27.884 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 59.450 -26.382 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 58.658 -28.929 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 64.201 -29.255 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 65.672 -29.713 0.000 0.00 0.00 O+0 HETATM 29 N UNK 0 63.070 -30.300 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 63.410 -31.803 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 64.880 -32.260 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 65.220 -33.762 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 62.278 -32.848 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 60.808 -32.390 0.000 0.00 0.00 O+0 HETATM 35 N UNK 0 62.618 -34.350 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 61.487 -35.395 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 61.826 -36.897 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 63.296 -37.354 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 64.531 -36.433 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 65.788 -37.322 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 65.331 -38.793 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 66.118 -40.116 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 65.365 -41.460 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 63.825 -41.480 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 63.038 -40.156 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 63.791 -38.812 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 60.016 -34.937 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 58.885 -35.982 0.000 0.00 0.00 O+0 HETATM 49 N UNK 0 59.677 -33.435 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 58.206 -32.978 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 57.075 -34.023 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 55.604 -33.566 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 54.473 -34.611 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 53.002 -34.154 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 51.871 -35.199 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 52.211 -36.701 0.000 0.00 0.00 N+0 HETATM 57 N UNK 0 50.401 -34.742 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 57.867 -31.476 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 58.998 -30.431 0.000 0.00 0.00 O+0 HETATM 60 N UNK 0 56.396 -31.019 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 56.057 -29.517 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 57.188 -28.472 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 56.849 -26.970 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 55.378 -26.512 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 55.039 -25.010 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 56.170 -23.965 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 57.640 -24.422 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 57.980 -25.925 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 55.830 -22.463 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 54.586 -29.059 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 53.455 -30.104 0.000 0.00 0.00 O+0 HETATM 72 N UNK 0 54.247 -27.557 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 52.776 -27.100 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 51.645 -28.145 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 50.174 -27.688 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 52.437 -25.598 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 53.568 -24.553 0.000 0.00 0.00 O+0 HETATM 78 N UNK 0 50.966 -25.141 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 50.627 -23.639 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 51.758 -22.594 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 51.419 -21.092 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 52.550 -20.047 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 54.021 -20.504 0.000 0.00 0.00 O+0 HETATM 84 N UNK 0 52.211 -18.544 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 49.156 -23.182 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 48.025 -24.227 0.000 0.00 0.00 O+0 HETATM 87 N UNK 0 48.817 -21.679 0.000 0.00 0.00 N+0 HETATM 88 C UNK 0 47.346 -21.222 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 46.215 -22.267 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 47.007 -19.720 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 48.138 -18.675 0.000 0.00 0.00 O+0 HETATM 92 N UNK 0 45.536 -19.263 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 45.197 -17.761 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 46.328 -16.716 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 45.989 -15.214 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 44.518 -14.756 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 47.120 -14.169 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 43.726 -17.304 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 42.595 -18.349 0.000 0.00 0.00 O+0 HETATM 100 N UNK 0 43.387 -15.801 0.000 0.00 0.00 N+0 HETATM 101 C UNK 0 41.917 -15.344 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 40.785 -16.389 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 39.315 -15.932 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 38.184 -16.977 0.000 0.00 0.00 O+0 HETATM 105 N UNK 0 38.975 -14.430 0.000 0.00 0.00 N+0 HETATM 106 C UNK 0 41.577 -13.842 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 42.708 -12.797 0.000 0.00 0.00 O+0 HETATM 108 N UNK 0 40.107 -13.385 0.000 0.00 0.00 N+0 HETATM 109 C UNK 0 39.767 -11.883 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 38.297 -11.426 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 37.957 -9.924 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 37.165 -12.471 0.000 0.00 0.00 O+0 HETATM 113 N UNK 0 67.369 -19.067 0.000 0.00 0.00 N+0 HETATM 114 C UNK 0 67.029 -17.565 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 65.559 -17.108 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 68.161 -16.520 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 69.631 -16.977 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 70.762 -15.932 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 69.971 -18.479 0.000 0.00 0.00 O+0 HETATM 120 N UNK 0 67.821 -15.018 0.000 0.00 0.00 N+0 HETATM 121 C UNK 0 68.952 -13.973 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 70.423 -14.430 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 68.613 -12.471 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 69.744 -11.426 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 69.405 -9.924 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 71.215 -11.883 0.000 0.00 0.00 C+0 HETATM 127 N UNK 0 67.143 -12.013 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 6 113 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 18 CONECT 10 9 11 CONECT 11 10 12 16 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 17 CONECT 15 14 16 CONECT 16 15 11 CONECT 17 14 CONECT 18 9 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 27 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 21 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 33 CONECT 31 30 32 CONECT 32 31 CONECT 33 30 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 47 CONECT 37 36 38 CONECT 38 37 39 46 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 46 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 41 38 CONECT 47 36 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 58 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 50 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 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 72 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 74 76 CONECT 74 73 75 CONECT 75 74 CONECT 76 73 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 85 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 CONECT 85 79 86 87 CONECT 86 85 CONECT 87 85 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 92 CONECT 91 90 CONECT 92 90 93 CONECT 93 92 94 98 CONECT 94 93 95 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 CONECT 98 93 99 100 CONECT 99 98 CONECT 100 98 101 CONECT 101 100 102 106 CONECT 102 101 103 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 CONECT 106 101 107 108 CONECT 107 106 CONECT 108 106 109 CONECT 109 108 110 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 CONECT 113 5 114 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 117 120 CONECT 117 116 118 119 CONECT 118 117 CONECT 119 117 CONECT 120 116 121 CONECT 121 120 122 123 CONECT 122 121 CONECT 123 121 124 127 CONECT 124 123 125 126 CONECT 125 124 CONECT 126 124 CONECT 127 123 MASTER 0 0 0 0 0 0 0 0 127 0 260 0 END 3D PDB for HMDB0258814 (Tendamistat (12-26))COMPND HMDB0258814 HETATM 1 C1 UNL 1 2.056 1.740 8.188 1.00 0.00 C HETATM 2 C2 UNL 1 1.652 1.466 6.775 1.00 0.00 C HETATM 3 C3 UNL 1 0.240 0.746 6.923 1.00 0.00 C HETATM 4 C4 UNL 1 1.447 2.507 5.880 1.00 0.00 C HETATM 5 C5 UNL 1 2.637 3.588 5.512 1.00 0.00 C HETATM 6 N1 UNL 1 1.813 4.137 4.481 1.00 0.00 N HETATM 7 C6 UNL 1 0.828 5.082 4.655 1.00 0.00 C HETATM 8 O1 UNL 1 0.676 5.615 5.780 1.00 0.00 O HETATM 9 C7 UNL 1 -0.077 5.435 3.527 1.00 0.00 C HETATM 10 N2 UNL 1 0.432 5.345 2.208 1.00 0.00 N HETATM 11 C8 UNL 1 0.216 6.309 1.215 1.00 0.00 C HETATM 12 O2 UNL 1 -0.368 7.423 1.567 1.00 0.00 O HETATM 13 C9 UNL 1 0.578 6.194 -0.200 1.00 0.00 C HETATM 14 N3 UNL 1 -0.031 5.057 -0.860 1.00 0.00 N HETATM 15 C10 UNL 1 0.228 7.433 -0.958 1.00 0.00 C HETATM 16 C11 UNL 1 0.452 7.215 -2.459 1.00 0.00 C HETATM 17 C12 UNL 1 1.225 8.543 -0.519 1.00 0.00 C HETATM 18 C13 UNL 1 -1.264 4.415 3.616 1.00 0.00 C HETATM 19 C14 UNL 1 -1.962 4.626 4.915 1.00 0.00 C HETATM 20 O3 UNL 1 -2.124 4.819 2.603 1.00 0.00 O HETATM 21 C15 UNL 1 3.733 2.735 5.166 1.00 0.00 C HETATM 22 O4 UNL 1 3.825 1.672 5.864 1.00 0.00 O HETATM 23 N4 UNL 1 4.740 2.910 4.112 1.00 0.00 N HETATM 24 C16 UNL 1 5.730 1.849 4.028 1.00 0.00 C HETATM 25 C17 UNL 1 5.092 0.499 3.987 1.00 0.00 C HETATM 26 C18 UNL 1 5.967 -0.618 4.391 1.00 0.00 C HETATM 27 C19 UNL 1 6.255 -1.819 3.797 1.00 0.00 C HETATM 28 C20 UNL 1 6.815 -2.883 4.516 1.00 0.00 C HETATM 29 C21 UNL 1 7.070 -2.752 5.871 1.00 0.00 C HETATM 30 O5 UNL 1 7.565 -3.815 6.684 1.00 0.00 O HETATM 31 C22 UNL 1 6.812 -1.563 6.480 1.00 0.00 C HETATM 32 C23 UNL 1 6.285 -0.542 5.789 1.00 0.00 C HETATM 33 C24 UNL 1 6.168 2.004 2.443 1.00 0.00 C HETATM 34 O6 UNL 1 7.372 2.248 2.380 1.00 0.00 O HETATM 35 N5 UNL 1 5.064 1.825 1.665 1.00 0.00 N HETATM 36 C25 UNL 1 4.051 1.665 0.868 1.00 0.00 C HETATM 37 C26 UNL 1 3.588 3.345 0.995 1.00 0.00 C HETATM 38 C27 UNL 1 4.686 4.181 0.641 1.00 0.00 C HETATM 39 C28 UNL 1 5.306 4.186 -0.696 1.00 0.00 C HETATM 40 N6 UNL 1 4.749 4.985 -1.769 1.00 0.00 N HETATM 41 O7 UNL 1 6.316 3.531 -0.983 1.00 0.00 O HETATM 42 C29 UNL 1 3.017 1.569 -0.060 1.00 0.00 C HETATM 43 O8 UNL 1 2.710 2.166 -1.048 1.00 0.00 O HETATM 44 N7 UNL 1 1.977 0.522 0.298 1.00 0.00 N HETATM 45 C30 UNL 1 0.758 0.480 -0.384 1.00 0.00 C HETATM 46 C31 UNL 1 -0.207 1.270 0.650 1.00 0.00 C HETATM 47 O9 UNL 1 -0.638 0.509 1.643 1.00 0.00 O HETATM 48 C32 UNL 1 0.064 -0.682 -0.771 1.00 0.00 C HETATM 49 O10 UNL 1 -0.151 -0.989 -1.968 1.00 0.00 O HETATM 50 N8 UNL 1 -0.539 -1.704 0.171 1.00 0.00 N HETATM 51 C33 UNL 1 -1.307 -2.623 -0.385 1.00 0.00 C HETATM 52 C34 UNL 1 -1.268 -3.718 -1.349 1.00 0.00 C HETATM 53 C35 UNL 1 -0.688 -5.022 -1.270 1.00 0.00 C HETATM 54 C36 UNL 1 0.278 -5.630 -1.938 1.00 0.00 C HETATM 55 N9 UNL 1 0.362 -6.902 -1.519 1.00 0.00 N HETATM 56 C37 UNL 1 -0.575 -7.112 -0.565 1.00 0.00 C HETATM 57 C38 UNL 1 -0.910 -8.304 0.123 1.00 0.00 C HETATM 58 C39 UNL 1 -1.933 -8.198 1.012 1.00 0.00 C HETATM 59 C40 UNL 1 -2.657 -7.060 1.265 1.00 0.00 C HETATM 60 C41 UNL 1 -2.304 -5.884 0.544 1.00 0.00 C HETATM 61 C42 UNL 1 -1.245 -5.972 -0.364 1.00 0.00 C HETATM 62 C43 UNL 1 -2.852 -2.655 -0.010 1.00 0.00 C HETATM 63 O11 UNL 1 -3.156 -2.498 1.143 1.00 0.00 O HETATM 64 N10 UNL 1 -3.617 -2.874 -1.109 1.00 0.00 N HETATM 65 C44 UNL 1 -4.917 -3.062 -1.659 1.00 0.00 C HETATM 66 C45 UNL 1 -4.882 -3.345 -3.124 1.00 0.00 C HETATM 67 C46 UNL 1 -4.290 -4.706 -3.402 1.00 0.00 C HETATM 68 C47 UNL 1 -4.164 -4.971 -4.859 1.00 0.00 C HETATM 69 N11 UNL 1 -3.300 -4.011 -5.535 1.00 0.00 N HETATM 70 C48 UNL 1 -2.285 -4.496 -6.443 1.00 0.00 C HETATM 71 N12 UNL 1 -1.807 -3.719 -7.345 1.00 0.00 N HETATM 72 N13 UNL 1 -1.761 -5.801 -6.245 1.00 0.00 N HETATM 73 C49 UNL 1 -5.702 -1.929 -1.193 1.00 0.00 C HETATM 74 O12 UNL 1 -5.957 -1.824 0.058 1.00 0.00 O HETATM 75 N14 UNL 1 -6.031 -0.990 -2.113 1.00 0.00 N HETATM 76 C50 UNL 1 -6.697 0.227 -1.935 1.00 0.00 C HETATM 77 C51 UNL 1 -7.325 0.926 -3.056 1.00 0.00 C HETATM 78 C52 UNL 1 -7.627 2.285 -2.422 1.00 0.00 C HETATM 79 C53 UNL 1 -8.576 2.417 -1.498 1.00 0.00 C HETATM 80 C54 UNL 1 -8.601 3.616 -0.722 1.00 0.00 C HETATM 81 C55 UNL 1 -7.658 4.567 -0.946 1.00 0.00 C HETATM 82 O13 UNL 1 -7.629 5.787 -0.185 1.00 0.00 O HETATM 83 C56 UNL 1 -6.676 4.386 -1.921 1.00 0.00 C HETATM 84 C57 UNL 1 -6.685 3.248 -2.649 1.00 0.00 C HETATM 85 C58 UNL 1 -5.912 1.114 -0.931 1.00 0.00 C HETATM 86 O14 UNL 1 -6.577 1.453 0.066 1.00 0.00 O HETATM 87 N15 UNL 1 -4.717 1.401 -1.208 1.00 0.00 N HETATM 88 C59 UNL 1 -3.376 1.859 -1.345 1.00 0.00 C HETATM 89 C60 UNL 1 -3.323 3.340 -1.203 1.00 0.00 C HETATM 90 O15 UNL 1 -3.952 3.769 -0.037 1.00 0.00 O HETATM 91 C61 UNL 1 -2.928 1.436 -2.739 1.00 0.00 C HETATM 92 O16 UNL 1 -3.905 0.984 -3.436 1.00 0.00 O HETATM 93 N16 UNL 1 -1.682 1.437 -3.337 1.00 0.00 N HETATM 94 C62 UNL 1 -1.128 0.987 -4.544 1.00 0.00 C HETATM 95 C63 UNL 1 -1.685 1.504 -5.816 1.00 0.00 C HETATM 96 C64 UNL 1 -2.947 0.852 -6.259 1.00 0.00 C HETATM 97 C65 UNL 1 -3.702 1.683 -7.231 1.00 0.00 C HETATM 98 N17 UNL 1 -4.721 2.479 -6.567 1.00 0.00 N HETATM 99 O17 UNL 1 -3.508 1.670 -8.425 1.00 0.00 O HETATM 100 C66 UNL 1 0.302 0.728 -4.469 1.00 0.00 C HETATM 101 O18 UNL 1 1.105 1.594 -4.150 1.00 0.00 O HETATM 102 N18 UNL 1 0.647 -0.617 -4.720 1.00 0.00 N HETATM 103 C67 UNL 1 1.796 -1.365 -4.722 1.00 0.00 C HETATM 104 C68 UNL 1 2.830 -0.271 -5.468 1.00 0.00 C HETATM 105 C69 UNL 1 2.592 -1.665 -3.524 1.00 0.00 C HETATM 106 O19 UNL 1 3.108 -0.753 -2.896 1.00 0.00 O HETATM 107 N19 UNL 1 2.839 -3.038 -3.119 1.00 0.00 N HETATM 108 C70 UNL 1 3.725 -3.423 -2.131 1.00 0.00 C HETATM 109 C71 UNL 1 4.861 -2.394 -1.914 1.00 0.00 C HETATM 110 C72 UNL 1 5.881 -3.167 -1.150 1.00 0.00 C HETATM 111 O20 UNL 1 6.336 -3.037 -0.054 1.00 0.00 O HETATM 112 O21 UNL 1 6.357 -4.277 -1.967 1.00 0.00 O HETATM 113 C73 UNL 1 3.434 -4.229 -0.954 1.00 0.00 C HETATM 114 O22 UNL 1 2.973 -5.412 -1.002 1.00 0.00 O HETATM 115 N20 UNL 1 3.603 -3.770 0.403 1.00 0.00 N HETATM 116 C74 UNL 1 3.410 -4.333 1.632 1.00 0.00 C HETATM 117 C75 UNL 1 3.055 -3.571 2.831 1.00 0.00 C HETATM 118 C76 UNL 1 1.873 -2.800 3.042 1.00 0.00 C HETATM 119 N21 UNL 1 1.958 -1.386 3.396 1.00 0.00 N HETATM 120 O23 UNL 1 0.679 -3.163 2.940 1.00 0.00 O HETATM 121 C77 UNL 1 3.054 -5.795 1.853 1.00 0.00 C HETATM 122 O24 UNL 1 3.673 -6.672 1.183 1.00 0.00 O HETATM 123 N22 UNL 1 2.043 -6.099 2.714 1.00 0.00 N HETATM 124 C78 UNL 1 1.300 -7.139 3.330 1.00 0.00 C HETATM 125 C79 UNL 1 0.209 -6.477 4.165 1.00 0.00 C HETATM 126 O25 UNL 1 0.526 -5.521 4.959 1.00 0.00 O HETATM 127 O26 UNL 1 -1.124 -6.804 4.163 1.00 0.00 O HETATM 128 H1 UNL 1 1.226 1.637 8.908 1.00 0.00 H HETATM 129 H2 UNL 1 2.830 0.970 8.486 1.00 0.00 H HETATM 130 H3 UNL 1 2.452 2.775 8.305 1.00 0.00 H HETATM 131 H4 UNL 1 2.225 0.571 6.354 1.00 0.00 H HETATM 132 H5 UNL 1 -0.367 0.982 6.033 1.00 0.00 H HETATM 133 H6 UNL 1 -0.212 1.064 7.869 1.00 0.00 H HETATM 134 H7 UNL 1 0.421 -0.344 6.981 1.00 0.00 H HETATM 135 H8 UNL 1 0.708 3.263 6.338 1.00 0.00 H HETATM 136 H9 UNL 1 0.978 2.240 4.932 1.00 0.00 H HETATM 137 H10 UNL 1 2.687 4.117 6.405 1.00 0.00 H HETATM 138 H11 UNL 1 2.019 3.801 3.529 1.00 0.00 H HETATM 139 H12 UNL 1 -0.530 6.409 3.766 1.00 0.00 H HETATM 140 H13 UNL 1 1.009 4.490 1.941 1.00 0.00 H HETATM 141 H14 UNL 1 1.693 6.034 -0.323 1.00 0.00 H HETATM 142 H15 UNL 1 0.451 4.886 -1.781 1.00 0.00 H HETATM 143 H16 UNL 1 -0.977 5.442 -1.187 1.00 0.00 H HETATM 144 H17 UNL 1 -0.788 7.730 -0.790 1.00 0.00 H HETATM 145 H18 UNL 1 -0.505 6.691 -2.822 1.00 0.00 H HETATM 146 H19 UNL 1 1.312 6.604 -2.693 1.00 0.00 H HETATM 147 H20 UNL 1 0.480 8.159 -2.993 1.00 0.00 H HETATM 148 H21 UNL 1 2.135 8.326 -1.142 1.00 0.00 H HETATM 149 H22 UNL 1 0.756 9.491 -0.719 1.00 0.00 H HETATM 150 H23 UNL 1 1.484 8.313 0.530 1.00 0.00 H HETATM 151 H24 UNL 1 -0.887 3.428 3.410 1.00 0.00 H HETATM 152 H25 UNL 1 -1.373 4.537 5.821 1.00 0.00 H HETATM 153 H26 UNL 1 -2.783 3.882 4.995 1.00 0.00 H HETATM 154 H27 UNL 1 -2.466 5.627 4.860 1.00 0.00 H HETATM 155 H28 UNL 1 -3.073 4.647 2.850 1.00 0.00 H HETATM 156 H29 UNL 1 4.716 3.747 3.579 1.00 0.00 H HETATM 157 H30 UNL 1 6.484 1.902 4.674 1.00 0.00 H HETATM 158 H31 UNL 1 4.895 0.268 2.832 1.00 0.00 H HETATM 159 H32 UNL 1 4.101 0.411 4.412 1.00 0.00 H HETATM 160 H33 UNL 1 6.081 -1.899 2.735 1.00 0.00 H HETATM 161 H34 UNL 1 7.016 -3.785 4.039 1.00 0.00 H HETATM 162 H35 UNL 1 6.934 -4.401 7.160 1.00 0.00 H HETATM 163 H36 UNL 1 7.045 -1.468 7.542 1.00 0.00 H HETATM 164 H37 UNL 1 6.098 0.452 6.206 1.00 0.00 H HETATM 165 H38 UNL 1 5.923 1.682 0.615 1.00 0.00 H HETATM 166 H39 UNL 1 3.256 1.414 1.884 1.00 0.00 H HETATM 167 H40 UNL 1 2.821 3.373 0.197 1.00 0.00 H HETATM 168 H41 UNL 1 3.141 3.357 1.910 1.00 0.00 H HETATM 169 H42 UNL 1 5.520 4.234 1.422 1.00 0.00 H HETATM 170 H43 UNL 1 4.313 5.280 0.727 1.00 0.00 H HETATM 171 H44 UNL 1 4.193 5.828 -1.511 1.00 0.00 H HETATM 172 H45 UNL 1 4.882 4.723 -2.757 1.00 0.00 H HETATM 173 H46 UNL 1 2.325 -0.152 0.950 1.00 0.00 H HETATM 174 H47 UNL 1 0.793 1.250 -1.216 1.00 0.00 H HETATM 175 H48 UNL 1 0.708 1.903 1.186 1.00 0.00 H HETATM 176 H49 UNL 1 -0.727 2.061 0.253 1.00 0.00 H HETATM 177 H50 UNL 1 -0.951 0.965 2.441 1.00 0.00 H HETATM 178 H51 UNL 1 -0.237 -1.533 1.128 1.00 0.00 H HETATM 179 H52 UNL 1 -1.022 -3.547 0.598 1.00 0.00 H HETATM 180 H53 UNL 1 -0.428 -3.200 -2.162 1.00 0.00 H HETATM 181 H54 UNL 1 -2.045 -3.758 -2.125 1.00 0.00 H HETATM 182 H55 UNL 1 0.951 -5.239 -2.724 1.00 0.00 H HETATM 183 H56 UNL 1 1.032 -7.621 -1.907 1.00 0.00 H HETATM 184 H57 UNL 1 -0.339 -9.190 -0.053 1.00 0.00 H HETATM 185 H58 UNL 1 -2.191 -9.085 1.600 1.00 0.00 H HETATM 186 H59 UNL 1 -3.492 -6.983 1.949 1.00 0.00 H HETATM 187 H60 UNL 1 -2.889 -5.067 0.696 1.00 0.00 H HETATM 188 H61 UNL 1 -2.990 -2.612 -2.081 1.00 0.00 H HETATM 189 H62 UNL 1 -5.396 -3.995 -1.128 1.00 0.00 H HETATM 190 H63 UNL 1 -5.780 -3.219 -3.711 1.00 0.00 H HETATM 191 H64 UNL 1 -4.113 -2.650 -3.623 1.00 0.00 H HETATM 192 H65 UNL 1 -5.143 -5.426 -3.078 1.00 0.00 H HETATM 193 H66 UNL 1 -3.402 -4.986 -2.854 1.00 0.00 H HETATM 194 H67 UNL 1 -5.223 -4.820 -5.263 1.00 0.00 H HETATM 195 H68 UNL 1 -3.895 -6.002 -5.076 1.00 0.00 H HETATM 196 H69 UNL 1 -3.377 -3.022 -5.392 1.00 0.00 H HETATM 197 H70 UNL 1 -1.129 -3.800 -8.069 1.00 0.00 H HETATM 198 H71 UNL 1 -1.643 -6.086 -5.232 1.00 0.00 H HETATM 199 H72 UNL 1 -1.601 -6.423 -7.054 1.00 0.00 H HETATM 200 H73 UNL 1 -5.675 -1.127 -3.165 1.00 0.00 H HETATM 201 H74 UNL 1 -7.656 -0.113 -1.238 1.00 0.00 H HETATM 202 H75 UNL 1 -6.809 0.996 -3.974 1.00 0.00 H HETATM 203 H76 UNL 1 -8.336 0.486 -3.299 1.00 0.00 H HETATM 204 H77 UNL 1 -9.321 1.652 -1.336 1.00 0.00 H HETATM 205 H78 UNL 1 -9.360 3.693 0.000 1.00 0.00 H HETATM 206 H79 UNL 1 -7.079 5.816 0.650 1.00 0.00 H HETATM 207 H80 UNL 1 -5.970 5.148 -2.093 1.00 0.00 H HETATM 208 H81 UNL 1 -5.934 3.025 -3.435 1.00 0.00 H HETATM 209 H82 UNL 1 -4.520 0.272 -1.870 1.00 0.00 H HETATM 210 H83 UNL 1 -2.712 1.451 -0.604 1.00 0.00 H HETATM 211 H84 UNL 1 -2.234 3.605 -0.923 1.00 0.00 H HETATM 212 H85 UNL 1 -3.549 3.898 -2.040 1.00 0.00 H HETATM 213 H86 UNL 1 -3.817 3.181 0.746 1.00 0.00 H HETATM 214 H87 UNL 1 -0.922 1.864 -2.607 1.00 0.00 H HETATM 215 H88 UNL 1 -1.624 -0.138 -4.536 1.00 0.00 H HETATM 216 H89 UNL 1 -0.960 1.638 -6.661 1.00 0.00 H HETATM 217 H90 UNL 1 -2.028 2.625 -5.676 1.00 0.00 H HETATM 218 H91 UNL 1 -3.454 0.206 -5.621 1.00 0.00 H HETATM 219 H92 UNL 1 -2.483 -0.001 -7.015 1.00 0.00 H HETATM 220 H93 UNL 1 -5.575 2.040 -6.238 1.00 0.00 H HETATM 221 H94 UNL 1 -4.501 3.472 -6.408 1.00 0.00 H HETATM 222 H95 UNL 1 -0.259 -1.250 -4.983 1.00 0.00 H HETATM 223 H96 UNL 1 1.891 -2.128 -5.488 1.00 0.00 H HETATM 224 H97 UNL 1 3.693 -0.884 -5.566 1.00 0.00 H HETATM 225 H98 UNL 1 2.209 0.026 -6.278 1.00 0.00 H HETATM 226 H99 UNL 1 2.957 0.434 -4.619 1.00 0.00 H HETATM 227 HA0 UNL 1 2.250 -3.705 -3.640 1.00 0.00 H HETATM 228 HA1 UNL 1 4.423 -4.194 -2.768 1.00 0.00 H HETATM 229 HA2 UNL 1 5.229 -2.153 -2.897 1.00 0.00 H HETATM 230 HA3 UNL 1 4.517 -1.555 -1.278 1.00 0.00 H HETATM 231 HA4 UNL 1 6.145 -5.209 -1.763 1.00 0.00 H HETATM 232 HA5 UNL 1 3.873 -2.725 0.413 1.00 0.00 H HETATM 233 HA6 UNL 1 4.634 -4.526 1.894 1.00 0.00 H HETATM 234 HA7 UNL 1 3.952 -2.994 3.198 1.00 0.00 H HETATM 235 HA8 UNL 1 3.037 -4.381 3.695 1.00 0.00 H HETATM 236 HA9 UNL 1 1.292 -0.988 4.099 1.00 0.00 H HETATM 237 HB0 UNL 1 2.642 -0.759 2.993 1.00 0.00 H HETATM 238 HB1 UNL 1 1.525 -5.148 2.993 1.00 0.00 H HETATM 239 HB2 UNL 1 1.963 -7.552 4.210 1.00 0.00 H HETATM 240 HB3 UNL 1 0.951 -7.971 2.810 1.00 0.00 H HETATM 241 HB4 UNL 1 -1.794 -6.024 3.856 1.00 0.00 H CONECT 1 2 128 129 130 CONECT 2 3 4 131 CONECT 3 132 133 134 CONECT 4 5 135 136 CONECT 5 6 21 137 CONECT 6 7 138 CONECT 7 8 8 9 CONECT 9 10 18 139 CONECT 10 11 140 CONECT 11 12 12 13 CONECT 13 14 15 141 CONECT 14 142 143 CONECT 15 16 17 144 CONECT 16 145 146 147 CONECT 17 148 149 150 CONECT 18 19 20 151 CONECT 19 152 153 154 CONECT 20 155 CONECT 21 22 22 23 CONECT 23 24 156 CONECT 24 25 33 157 CONECT 25 26 158 159 CONECT 26 27 27 32 CONECT 27 28 160 CONECT 28 29 29 161 CONECT 29 30 31 CONECT 30 162 CONECT 31 32 32 163 CONECT 32 164 CONECT 33 34 34 35 CONECT 35 36 165 CONECT 36 37 42 166 CONECT 37 38 167 168 CONECT 38 39 169 170 CONECT 39 40 41 41 CONECT 40 171 172 CONECT 42 43 43 44 CONECT 44 45 173 CONECT 45 46 48 174 CONECT 46 47 175 176 CONECT 47 177 CONECT 48 49 49 50 CONECT 50 51 178 CONECT 51 52 62 179 CONECT 52 53 180 181 CONECT 53 54 54 61 CONECT 54 55 182 CONECT 55 56 183 CONECT 56 57 57 61 CONECT 57 58 184 CONECT 58 59 59 185 CONECT 59 60 186 CONECT 60 61 61 187 CONECT 62 63 63 64 CONECT 64 65 188 CONECT 65 66 73 189 CONECT 66 67 190 191 CONECT 67 68 192 193 CONECT 68 69 194 195 CONECT 69 70 196 CONECT 70 71 71 72 CONECT 71 197 CONECT 72 198 199 CONECT 73 74 74 75 CONECT 75 76 200 CONECT 76 77 85 201 CONECT 77 78 202 203 CONECT 78 79 79 84 CONECT 79 80 204 CONECT 80 81 81 205 CONECT 81 82 83 CONECT 82 206 CONECT 83 84 84 207 CONECT 84 208 CONECT 85 86 86 87 CONECT 87 88 209 CONECT 88 89 91 210 CONECT 89 90 211 212 CONECT 90 213 CONECT 91 92 92 93 CONECT 93 94 214 CONECT 94 95 100 215 CONECT 95 96 216 217 CONECT 96 97 218 219 CONECT 97 98 99 99 CONECT 98 220 221 CONECT 100 101 101 102 CONECT 102 103 222 CONECT 103 104 105 223 CONECT 104 224 225 226 CONECT 105 106 106 107 CONECT 107 108 227 CONECT 108 109 113 228 CONECT 109 110 229 230 CONECT 110 111 111 112 CONECT 112 231 CONECT 113 114 114 115 CONECT 115 116 232 CONECT 116 117 121 233 CONECT 117 118 234 235 CONECT 118 119 120 120 CONECT 119 236 237 CONECT 121 122 122 123 CONECT 123 124 238 CONECT 124 125 239 240 CONECT 125 126 126 127 CONECT 127 241 END SMILES for HMDB0258814 (Tendamistat (12-26))CC(C)CC(NC(=O)C(NC(=O)C(N)C(C)C)C(C)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(O)=O)C(=O)NC(CC(N)=O)C(=O)NCC(O)=O INCHI for HMDB0258814 (Tendamistat (12-26))InChI=1S/C79H114N22O26/c1-36(2)26-50(98-78(127)64(39(6)104)101-77(126)63(83)37(3)4)70(119)95-51(27-40-13-17-43(105)18-14-40)71(120)91-49(22-24-59(81)108)69(118)99-57(35-103)76(125)96-53(29-42-32-87-46-11-8-7-10-45(42)46)73(122)90-47(12-9-25-86-79(84)85)68(117)94-52(28-41-15-19-44(106)20-16-41)72(121)100-56(34-102)75(124)92-48(21-23-58(80)107)67(116)89-38(5)65(114)93-55(31-61(110)111)74(123)97-54(30-60(82)109)66(115)88-33-62(112)113/h7-8,10-11,13-20,32,36-39,47-57,63-64,87,102-106H,9,12,21-31,33-35,83H2,1-6H3,(H2,80,107)(H2,81,108)(H2,82,109)(H,88,115)(H,89,116)(H,90,122)(H,91,120)(H,92,124)(H,93,114)(H,94,117)(H,95,119)(H,96,125)(H,97,123)(H,98,127)(H,99,118)(H,100,121)(H,101,126)(H,110,111)(H,112,113)(H4,84,85,86) 3D Structure for HMDB0258814 (Tendamistat (12-26)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H114N22O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1787.909 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1786.827461879 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]-4-methylpentanamido}-3-(4-hydroxyphenyl)propanamido)-4-carbamoylbutanamido]-3-hydroxypropanamido}-3-(1H-indol-3-yl)propanamido)-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]propanamido}-3-({2-carbamoyl-1-[(carboxymethyl)carbamoyl]ethyl}carbamoyl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]-4-methylpentanamido}-3-(4-hydroxyphenyl)propanamido)-4-carbamoylbutanamido]-3-hydroxypropanamido}-3-(1H-indol-3-yl)propanamido)-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]propanamido}-3-{[2-carbamoyl-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(NC(=O)C(NC(=O)C(N)C(C)C)C(C)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(O)=O)C(=O)NC(CC(N)=O)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H114N22O26/c1-36(2)26-50(98-78(127)64(39(6)104)101-77(126)63(83)37(3)4)70(119)95-51(27-40-13-17-43(105)18-14-40)71(120)91-49(22-24-59(81)108)69(118)99-57(35-103)76(125)96-53(29-42-32-87-46-11-8-7-10-45(42)46)73(122)90-47(12-9-25-86-79(84)85)68(117)94-52(28-41-15-19-44(106)20-16-41)72(121)100-56(34-102)75(124)92-48(21-23-58(80)107)67(116)89-38(5)65(114)93-55(31-61(110)111)74(123)97-54(30-60(82)109)66(115)88-33-62(112)113/h7-8,10-11,13-20,32,36-39,47-57,63-64,87,102-106H,9,12,21-31,33-35,83H2,1-6H3,(H2,80,107)(H2,81,108)(H2,82,109)(H,88,115)(H,89,116)(H,90,122)(H,91,120)(H,92,124)(H,93,114)(H,94,117)(H,95,119)(H,96,125)(H,97,123)(H,98,127)(H,99,118)(H,100,121)(H,101,126)(H,110,111)(H,112,113)(H4,84,85,86) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QFVHHVFVZLFPHM-UHFFFAOYSA-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 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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