Showing NP-Card for Katanosin B (NP0021123)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:25:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:35:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021123 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Katanosin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Katanosin B is found in Cytophaga. It was first documented in 1988 (PMID: 3403364). Based on a literature review very few articles have been published on (2S)-2-{[(2R)-2-amino-1-hydroxy-4-methylpentylidene]amino}-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-(3-carbamimidamidopropyl)-5,8,11,14,17,20,23,26-octahydroxy-6-[(S)-hydroxy(C-hydroxycarbonimidoyl)methyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-21-(2-methylbutyl)-2-oxo-28-phenyl-15-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-27-yl]-4-methylpentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021123 (Katanosin B)Mrv1652307042107573D 187188 0 0 0 0 999 V2000 -2.5306 -6.3525 -5.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 -6.1978 -4.0972 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9552 -5.0870 -3.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2525 -5.5948 -2.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -4.8510 -2.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2209 -3.7881 -1.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0291 -3.7448 -0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 -2.7726 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -2.2458 1.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 -2.2815 -1.2355 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0519 -3.1595 -1.2823 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9214 -2.8810 -0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -3.1481 -2.6155 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8406 -3.6307 -3.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 -4.1442 -2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 -0.8850 -1.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 0.2060 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 0.8516 -0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 0.8463 0.6282 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8452 0.6550 0.8623 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -0.3476 1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -1.1938 2.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 -0.4084 1.9381 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5891 0.8857 1.6988 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0427 0.9983 1.9805 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9636 0.1159 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4556 2.4580 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -1.6309 1.6392 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7518 -2.7259 2.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 -2.7132 3.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 -3.9806 1.9960 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4936 -4.9986 3.0326 N 0 0 2 0 0 0 0 0 0 0 0 0 8.8551 -3.6297 1.6460 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6617 -4.7741 1.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0757 -5.3446 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0534 -4.2561 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 2.3999 0.6127 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0909 3.0287 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 3.6446 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 4.2248 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 4.2433 -2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 3.6598 -2.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 3.0722 -1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 2.7714 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 3.4266 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 3.3547 2.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 4.5053 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7059 4.3817 -0.6271 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1845 3.1408 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 5.8046 1.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 7.0117 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 7.9061 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 7.3825 0.8052 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6152 8.4163 1.8557 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9190 8.8634 1.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 9.5919 1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 10.8680 1.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 9.6118 2.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 6.2717 0.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 5.6827 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 4.4067 -0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 6.3467 -1.0731 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2200 5.9623 -0.8833 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7695 4.7217 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4651 4.5939 0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7034 3.4684 -1.4478 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3369 3.7207 -2.8328 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7287 4.2098 -2.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2855 2.5212 -3.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5262 2.4306 -0.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2318 1.0761 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0732 0.2442 -1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0460 0.5074 0.0734 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5645 1.4932 1.0714 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6704 1.8203 2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 1.2380 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 -0.1108 -0.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 -1.4336 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7203 -2.0721 -1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9968 -2.1991 0.2899 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8730 -2.3613 1.4962 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1480 -3.1310 1.2431 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9548 -3.1780 2.5504 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1451 -3.8169 3.6065 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1347 -5.1038 3.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3342 -5.6443 4.7695 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 -5.9932 2.9112 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -3.5679 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -4.1590 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -5.1678 0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 -7.2972 -4.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 -5.4880 -5.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -6.4932 -6.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -7.1134 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -5.7569 -4.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 -4.2015 -3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -6.1414 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 -4.7986 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 -6.3693 -3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -5.8011 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 -4.6332 -2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -2.8496 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -4.5941 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -2.5861 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -4.2387 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 -3.6550 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 -2.1353 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 -4.0180 -4.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 -2.8146 -4.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -4.5071 -3.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 -3.7388 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 -5.1105 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 -4.3350 -3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -0.5994 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 0.5433 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5176 1.3088 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8754 -0.4441 3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4771 1.1192 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 1.7354 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2574 0.8362 3.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1630 -0.7780 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6103 -0.2164 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 0.6498 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4224 2.5723 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 3.0495 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5349 2.7151 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8673 -1.7751 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 -4.3841 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8829 -5.8700 2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5217 -5.2155 3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3861 -3.1446 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8515 -2.8531 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -5.6074 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4200 -6.2051 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5689 -4.5027 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9486 -5.6347 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0113 -3.6158 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7720 -5.0707 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4329 -3.5963 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 2.6456 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 3.6545 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 4.7004 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 4.7094 -3.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 3.6722 -3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 2.6548 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 4.2832 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 4.4351 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 5.2163 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 2.6106 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 5.8476 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 7.8820 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 7.9446 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 9.3000 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 11.7224 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 10.9708 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 5.8469 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 6.1753 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7005 7.4461 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9247 6.7866 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 3.1054 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6562 4.4261 -3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4887 3.4029 -2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9890 4.9198 -3.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9203 4.7302 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6410 2.7083 -4.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4986 2.7938 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5485 -0.2999 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 2.4744 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4636 2.8345 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6505 1.8764 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6633 1.1043 2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5914 0.5883 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7653 2.2136 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 0.8873 2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 0.5424 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 -1.6267 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 -1.4731 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 -3.0585 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7431 -2.6192 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 -4.2003 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8465 -3.8233 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2867 -2.1767 2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7955 -6.3226 5.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 -5.3247 4.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8802 -6.0120 2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3000 -6.7222 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5168 -4.1290 -0.3996 H 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 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 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 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 23 28 1 0 0 0 0 28 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 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 19 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 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 37 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 53 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 66 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 74 76 1 0 0 0 0 73 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 3 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 80 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 89 6 1 0 0 0 0 43 38 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 1 93 1 0 0 0 0 2 94 1 0 0 0 0 2 95 1 0 0 0 0 3 96 1 6 0 0 0 4 97 1 0 0 0 0 4 98 1 0 0 0 0 4 99 1 0 0 0 0 5100 1 0 0 0 0 5101 1 0 0 0 0 6102 1 6 0 0 0 7103 1 0 0 0 0 10104 1 6 0 0 0 11105 1 1 0 0 0 12106 1 0 0 0 0 13107 1 6 0 0 0 14108 1 0 0 0 0 14109 1 0 0 0 0 14110 1 0 0 0 0 15111 1 0 0 0 0 15112 1 0 0 0 0 15113 1 0 0 0 0 16114 1 0 0 0 0 19115 1 1 0 0 0 20116 1 0 0 0 0 23117 1 1 0 0 0 24118 1 0 0 0 0 24119 1 0 0 0 0 25120 1 1 0 0 0 26121 1 0 0 0 0 26122 1 0 0 0 0 26123 1 0 0 0 0 27124 1 0 0 0 0 27125 1 0 0 0 0 27126 1 0 0 0 0 28127 1 0 0 0 0 31128 1 6 0 0 0 32129 1 0 0 0 0 32130 1 0 0 0 0 33131 1 0 0 0 0 33132 1 0 0 0 0 34133 1 1 0 0 0 35134 1 0 0 0 0 35135 1 0 0 0 0 35136 1 0 0 0 0 36137 1 0 0 0 0 36138 1 0 0 0 0 36139 1 0 0 0 0 37140 1 1 0 0 0 39141 1 0 0 0 0 40142 1 0 0 0 0 41143 1 0 0 0 0 42144 1 0 0 0 0 43145 1 0 0 0 0 47146 1 1 0 0 0 48147 1 0 0 0 0 48148 1 0 0 0 0 49149 1 0 0 0 0 50150 1 0 0 0 0 53151 1 6 0 0 0 54152 1 1 0 0 0 55153 1 0 0 0 0 57154 1 0 0 0 0 57155 1 0 0 0 0 59156 1 0 0 0 0 62157 1 0 0 0 0 62158 1 0 0 0 0 63159 1 0 0 0 0 66160 1 6 0 0 0 67161 1 6 0 0 0 68162 1 0 0 0 0 68163 1 0 0 0 0 68164 1 0 0 0 0 69165 1 0 0 0 0 70166 1 0 0 0 0 73167 1 1 0 0 0 74168 1 6 0 0 0 75169 1 0 0 0 0 75170 1 0 0 0 0 75171 1 0 0 0 0 76172 1 0 0 0 0 76173 1 0 0 0 0 76174 1 0 0 0 0 77175 1 0 0 0 0 80176 1 1 0 0 0 81177 1 0 0 0 0 81178 1 0 0 0 0 82179 1 0 0 0 0 82180 1 0 0 0 0 83181 1 0 0 0 0 83182 1 0 0 0 0 86183 1 0 0 0 0 86184 1 0 0 0 0 87185 1 0 0 0 0 87186 1 0 0 0 0 88187 1 0 0 0 0 M END 3D MOL for NP0021123 (Katanosin B)RDKit 3D 187188 0 0 0 0 0 0 0 0999 V2000 -2.5306 -6.3525 -5.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 -6.1978 -4.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 -5.0870 -3.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2525 -5.5948 -2.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -4.8510 -2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 -3.7881 -1.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0291 -3.7448 -0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 -2.7726 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -2.2458 1.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 -2.2815 -1.2355 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0519 -3.1595 -1.2823 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9214 -2.8810 -0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -3.1481 -2.6155 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8406 -3.6307 -3.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 -4.1442 -2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 -0.8850 -1.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 0.2060 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 0.8516 -0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 0.8463 0.6282 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8452 0.6550 0.8623 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -0.3476 1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -1.1938 2.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 -0.4084 1.9381 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5891 0.8857 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0427 0.9983 1.9805 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9636 0.1159 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4556 2.4580 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -1.6309 1.6392 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7518 -2.7259 2.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 -2.7132 3.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 -3.9806 1.9960 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4936 -4.9986 3.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8551 -3.6297 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6617 -4.7741 1.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0757 -5.3446 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0534 -4.2561 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 2.3999 0.6127 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0909 3.0287 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 3.6446 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 4.2248 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 4.2433 -2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 3.6598 -2.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 3.0722 -1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 2.7714 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 3.4266 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 3.3547 2.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 4.5053 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7059 4.3817 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 3.1408 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 5.8046 1.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 7.0117 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 7.9061 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 7.3825 0.8052 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6152 8.4163 1.8557 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9190 8.8634 1.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 9.5919 1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 10.8680 1.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 9.6118 2.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 6.2717 0.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 5.6827 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 4.4067 -0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 6.3467 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 5.9623 -0.8833 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7695 4.7217 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4651 4.5939 0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7034 3.4684 -1.4478 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3369 3.7207 -2.8328 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7287 4.2098 -2.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2855 2.5212 -3.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5262 2.4306 -0.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2318 1.0761 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0732 0.2442 -1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0460 0.5074 0.0734 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5645 1.4932 1.0714 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6704 1.8203 2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 1.2380 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 -0.1108 -0.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 -1.4336 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7203 -2.0721 -1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9968 -2.1991 0.2899 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8730 -2.3613 1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 -3.1310 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9548 -3.1780 2.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1451 -3.8169 3.6065 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1347 -5.1038 3.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3342 -5.6443 4.7695 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 -5.9932 2.9112 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -3.5679 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -4.1590 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -5.1678 0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 -7.2972 -4.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 -5.4880 -5.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -6.4932 -6.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -7.1134 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -5.7569 -4.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 -4.2015 -3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -6.1414 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 -4.7986 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 2.2892 2.3999 0.6127 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0909 3.0287 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 3.6446 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 4.2248 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 4.2433 -2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 3.6598 -2.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 3.0722 -1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 2.7714 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 3.4266 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 3.3547 2.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 4.5053 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7059 4.3817 -0.6271 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1845 3.1408 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 5.8046 1.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 7.0117 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 7.9061 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 7.3825 0.8052 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6152 8.4163 1.8557 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9190 8.8634 1.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 9.5919 1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 10.8680 1.5116 N 0 0 0 0 0 0 0 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-0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7203 -2.0721 -1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9968 -2.1991 0.2899 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8730 -2.3613 1.4962 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1480 -3.1310 1.2431 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9548 -3.1780 2.5504 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1451 -3.8169 3.6065 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1347 -5.1038 3.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3342 -5.6443 4.7695 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 -5.9932 2.9112 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -3.5679 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -4.1590 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -5.1678 0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 -7.2972 -4.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 -5.4880 -5.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -6.4932 -6.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -7.1134 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -5.7569 -4.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 -4.2015 -3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -6.1414 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 -4.7986 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 -6.3693 -3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -5.8011 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 -4.6332 -2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -2.8496 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -4.5941 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -2.5861 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -4.2387 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 -3.6550 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 -2.1353 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 -4.0180 -4.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 -2.8146 -4.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -4.5071 -3.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 -3.7388 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 -5.1105 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 -4.3350 -3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -0.5994 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 0.5433 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5176 1.3088 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8754 -0.4441 3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4771 1.1192 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 1.7354 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2574 0.8362 3.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1630 -0.7780 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6103 -0.2164 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 0.6498 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4224 2.5723 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 3.0495 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5349 2.7151 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8673 -1.7751 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 -4.3841 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8829 -5.8700 2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5217 -5.2155 3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3861 -3.1446 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8515 -2.8531 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -5.6074 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4200 -6.2051 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5689 -4.5027 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9486 -5.6347 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0113 -3.6158 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7720 -5.0707 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4329 -3.5963 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 2.6456 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 3.6545 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 4.7004 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 4.7094 -3.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 3.6722 -3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 2.6548 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 4.2832 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 4.4351 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 5.2163 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 2.6106 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 5.8476 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 7.8820 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 7.9446 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 9.3000 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 11.7224 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 10.9708 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 5.8469 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 6.1753 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7005 7.4461 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9247 6.7866 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 3.1054 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6562 4.4261 -3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4887 3.4029 -2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9890 4.9198 -3.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9203 4.7302 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6410 2.7083 -4.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4986 2.7938 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5485 -0.2999 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 2.4744 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4636 2.8345 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6505 1.8764 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6633 1.1043 2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5914 0.5883 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7653 2.2136 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 0.8873 2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 0.5424 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 -1.6267 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 -1.4731 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 -3.0585 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7431 -2.6192 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 -4.2003 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8465 -3.8233 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2867 -2.1767 2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7955 -6.3226 5.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 -5.3247 4.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8802 -6.0120 2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3000 -6.7222 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5168 -4.1290 -0.3996 H 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 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 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 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 23 28 1 0 0 0 0 28 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 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 19 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 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 37 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 53 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 66 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 74 76 1 0 0 0 0 73 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 3 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 80 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 89 6 1 0 0 0 0 43 38 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 1 93 1 0 0 0 0 2 94 1 0 0 0 0 2 95 1 0 0 0 0 3 96 1 6 0 0 0 4 97 1 0 0 0 0 4 98 1 0 0 0 0 4 99 1 0 0 0 0 5100 1 0 0 0 0 5101 1 0 0 0 0 6102 1 6 0 0 0 7103 1 0 0 0 0 10104 1 6 0 0 0 11105 1 1 0 0 0 12106 1 0 0 0 0 13107 1 6 0 0 0 14108 1 0 0 0 0 14109 1 0 0 0 0 14110 1 0 0 0 0 15111 1 0 0 0 0 15112 1 0 0 0 0 15113 1 0 0 0 0 16114 1 0 0 0 0 19115 1 1 0 0 0 20116 1 0 0 0 0 23117 1 1 0 0 0 24118 1 0 0 0 0 24119 1 0 0 0 0 25120 1 1 0 0 0 26121 1 0 0 0 0 26122 1 0 0 0 0 26123 1 0 0 0 0 27124 1 0 0 0 0 27125 1 0 0 0 0 27126 1 0 0 0 0 28127 1 0 0 0 0 31128 1 6 0 0 0 32129 1 0 0 0 0 32130 1 0 0 0 0 33131 1 0 0 0 0 33132 1 0 0 0 0 34133 1 1 0 0 0 35134 1 0 0 0 0 35135 1 0 0 0 0 35136 1 0 0 0 0 36137 1 0 0 0 0 36138 1 0 0 0 0 36139 1 0 0 0 0 37140 1 1 0 0 0 39141 1 0 0 0 0 40142 1 0 0 0 0 41143 1 0 0 0 0 42144 1 0 0 0 0 43145 1 0 0 0 0 47146 1 1 0 0 0 48147 1 0 0 0 0 48148 1 0 0 0 0 49149 1 0 0 0 0 50150 1 0 0 0 0 53151 1 6 0 0 0 54152 1 1 0 0 0 55153 1 0 0 0 0 57154 1 0 0 0 0 57155 1 0 0 0 0 59156 1 0 0 0 0 62157 1 0 0 0 0 62158 1 0 0 0 0 63159 1 0 0 0 0 66160 1 6 0 0 0 67161 1 6 0 0 0 68162 1 0 0 0 0 68163 1 0 0 0 0 68164 1 0 0 0 0 69165 1 0 0 0 0 70166 1 0 0 0 0 73167 1 1 0 0 0 74168 1 6 0 0 0 75169 1 0 0 0 0 75170 1 0 0 0 0 75171 1 0 0 0 0 76172 1 0 0 0 0 76173 1 0 0 0 0 76174 1 0 0 0 0 77175 1 0 0 0 0 80176 1 1 0 0 0 81177 1 0 0 0 0 81178 1 0 0 0 0 82179 1 0 0 0 0 82180 1 0 0 0 0 83181 1 0 0 0 0 83182 1 0 0 0 0 86183 1 0 0 0 0 86184 1 0 0 0 0 87185 1 0 0 0 0 87186 1 0 0 0 0 88187 1 0 0 0 0 M END > <DATABASE_ID> NP0021123 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC1=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C58H97N15O17/c1-12-30(10)23-36-50(82)65-34(19-16-20-63-58(61)62)49(81)70-39(28(6)7)53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(56(88)72-41(54(86)67-36)44(77)29(8)9)73-51(83)35(22-27(4)5)66-48(80)33(59)21-26(2)3/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)/t30-,31+,33-,34-,35+,36+,37+,39+,40+,41+,42+,43+,44-,45+,46-/m1/s1 > <INCHI_KEY> NVTYPLQREHKFOG-LTAFLNRISA-N > <FORMULA> C58H97N15O17 > <MOLECULAR_WEIGHT> 1276.502 > <EXACT_MASS> 1275.718686723 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 187 > <JCHEM_AVERAGE_POLARIZABILITY> 134.81908307707258 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 18 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(S)-carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-21-[(2R)-2-methylbutyl]-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-15-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide > <ALOGPS_LOGP> -0.17 > <JCHEM_LOGP> -5.0097958845189705 > <ALOGPS_LOGS> -4.22 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 11.448062487706835 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.58902869047072 > <JCHEM_PKA_STRONGEST_BASIC> 11.101950951150707 > <JCHEM_POLAR_SURFACE_AREA> 531.7299999999999 > <JCHEM_REFRACTIVITY> 320.7222000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 23 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.67e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(S)-carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-15-isopropyl-21-[(2R)-2-methylbutyl]-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021123 (Katanosin B)RDKit 3D 187188 0 0 0 0 0 0 0 0999 V2000 -2.5306 -6.3525 -5.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 -6.1978 -4.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 -5.0870 -3.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2525 -5.5948 -2.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -4.8510 -2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 -3.7881 -1.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0291 -3.7448 -0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 -2.7726 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -2.2458 1.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 -2.2815 -1.2355 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0519 -3.1595 -1.2823 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9214 -2.8810 -0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -3.1481 -2.6155 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8406 -3.6307 -3.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 -4.1442 -2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 -0.8850 -1.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 0.2060 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 0.8516 -0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 0.8463 0.6282 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8452 0.6550 0.8623 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -0.3476 1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -1.1938 2.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 -0.4084 1.9381 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5891 0.8857 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0427 0.9983 1.9805 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9636 0.1159 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4556 2.4580 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -1.6309 1.6392 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7518 -2.7259 2.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 -2.7132 3.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 -3.9806 1.9960 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4936 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46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 47 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 2 0 53 59 1 0 59 60 1 0 60 61 2 0 60 62 1 0 62 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 66 70 1 0 70 71 1 0 71 72 2 0 71 73 1 0 73 74 1 0 74 75 1 0 74 76 1 0 73 77 1 0 77 78 1 0 78 79 2 0 78 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 2 3 85 86 1 0 85 87 1 0 80 88 1 0 88 89 1 0 89 90 2 0 89 6 1 0 43 38 1 0 1 91 1 0 1 92 1 0 1 93 1 0 2 94 1 0 2 95 1 0 3 96 1 6 4 97 1 0 4 98 1 0 4 99 1 0 5100 1 0 5101 1 0 6102 1 6 7103 1 0 10104 1 6 11105 1 1 12106 1 0 13107 1 6 14108 1 0 14109 1 0 14110 1 0 15111 1 0 15112 1 0 15113 1 0 16114 1 0 19115 1 1 20116 1 0 23117 1 1 24118 1 0 24119 1 0 25120 1 1 26121 1 0 26122 1 0 26123 1 0 27124 1 0 27125 1 0 27126 1 0 28127 1 0 31128 1 6 32129 1 0 32130 1 0 33131 1 0 33132 1 0 34133 1 1 35134 1 0 35135 1 0 35136 1 0 36137 1 0 36138 1 0 36139 1 0 37140 1 1 39141 1 0 40142 1 0 41143 1 0 42144 1 0 43145 1 0 47146 1 1 48147 1 0 48148 1 0 49149 1 0 50150 1 0 53151 1 6 54152 1 1 55153 1 0 57154 1 0 57155 1 0 59156 1 0 62157 1 0 62158 1 0 63159 1 0 66160 1 6 67161 1 6 68162 1 0 68163 1 0 68164 1 0 69165 1 0 70166 1 0 73167 1 1 74168 1 6 75169 1 0 75170 1 0 75171 1 0 76172 1 0 76173 1 0 76174 1 0 77175 1 0 80176 1 1 81177 1 0 81178 1 0 82179 1 0 82180 1 0 83181 1 0 83182 1 0 86183 1 0 86184 1 0 87185 1 0 87186 1 0 88187 1 0 M END PDB for NP0021123 (Katanosin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -2.531 -6.353 -5.150 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.462 -6.198 -4.097 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.955 -5.087 -3.129 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.252 -5.595 -2.583 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.921 -4.851 -2.082 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.221 -3.788 -1.052 0.00 0.00 C+0 HETATM 7 N UNK 0 -0.029 -3.745 -0.203 0.00 0.00 N+0 HETATM 8 C UNK 0 0.964 -2.773 -0.142 0.00 0.00 C+0 HETATM 9 O UNK 0 1.144 -2.246 1.019 0.00 0.00 O+0 HETATM 10 C UNK 0 1.832 -2.281 -1.236 0.00 0.00 C+0 HETATM 11 C UNK 0 3.052 -3.159 -1.282 0.00 0.00 C+0 HETATM 12 O UNK 0 3.921 -2.881 -0.234 0.00 0.00 O+0 HETATM 13 C UNK 0 3.773 -3.148 -2.615 0.00 0.00 C+0 HETATM 14 C UNK 0 2.841 -3.631 -3.686 0.00 0.00 C+0 HETATM 15 C UNK 0 4.934 -4.144 -2.427 0.00 0.00 C+0 HETATM 16 N UNK 0 2.063 -0.885 -1.318 0.00 0.00 N+0 HETATM 17 C UNK 0 1.781 0.206 -0.496 0.00 0.00 C+0 HETATM 18 O UNK 0 0.650 0.852 -0.737 0.00 0.00 O+0 HETATM 19 C UNK 0 2.465 0.846 0.628 0.00 0.00 C+0 HETATM 20 N UNK 0 3.845 0.655 0.862 0.00 0.00 N+0 HETATM 21 C UNK 0 4.430 -0.348 1.689 0.00 0.00 C+0 HETATM 22 O UNK 0 3.684 -1.194 2.219 0.00 0.00 O+0 HETATM 23 C UNK 0 5.923 -0.408 1.938 0.00 0.00 C+0 HETATM 24 C UNK 0 6.589 0.886 1.699 0.00 0.00 C+0 HETATM 25 C UNK 0 8.043 0.998 1.980 0.00 0.00 C+0 HETATM 26 C UNK 0 8.964 0.116 1.219 0.00 0.00 C+0 HETATM 27 C UNK 0 8.456 2.458 1.767 0.00 0.00 C+0 HETATM 28 N UNK 0 6.524 -1.631 1.639 0.00 0.00 N+0 HETATM 29 C UNK 0 6.752 -2.726 2.493 0.00 0.00 C+0 HETATM 30 O UNK 0 6.413 -2.713 3.704 0.00 0.00 O+0 HETATM 31 C UNK 0 7.419 -3.981 1.996 0.00 0.00 C+0 HETATM 32 N UNK 0 7.494 -4.999 3.033 0.00 0.00 N+0 HETATM 33 C UNK 0 8.855 -3.630 1.646 0.00 0.00 C+0 HETATM 34 C UNK 0 9.662 -4.774 1.129 0.00 0.00 C+0 HETATM 35 C UNK 0 9.076 -5.345 -0.161 0.00 0.00 C+0 HETATM 36 C UNK 0 11.053 -4.256 0.789 0.00 0.00 C+0 HETATM 37 C UNK 0 2.289 2.400 0.613 0.00 0.00 C+0 HETATM 38 C UNK 0 3.091 3.029 -0.467 0.00 0.00 C+0 HETATM 39 C UNK 0 4.333 3.645 -0.204 0.00 0.00 C+0 HETATM 40 C UNK 0 5.130 4.225 -1.125 0.00 0.00 C+0 HETATM 41 C UNK 0 4.735 4.243 -2.453 0.00 0.00 C+0 HETATM 42 C UNK 0 3.528 3.660 -2.784 0.00 0.00 C+0 HETATM 43 C UNK 0 2.741 3.072 -1.798 0.00 0.00 C+0 HETATM 44 O UNK 0 1.010 2.771 0.788 0.00 0.00 O+0 HETATM 45 C UNK 0 0.136 3.427 1.539 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.185 3.355 2.762 0.00 0.00 O+0 HETATM 47 C UNK 0 -0.690 4.505 0.871 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.706 4.382 -0.627 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.185 3.141 -1.043 0.00 0.00 O+0 HETATM 50 N UNK 0 -0.263 5.805 1.307 0.00 0.00 N+0 HETATM 51 C UNK 0 -0.800 7.012 0.853 0.00 0.00 C+0 HETATM 52 O UNK 0 0.039 7.906 0.422 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.227 7.383 0.805 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.615 8.416 1.856 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.919 8.863 1.618 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.724 9.592 1.895 0.00 0.00 C+0 HETATM 57 N UNK 0 -2.275 10.868 1.512 0.00 0.00 N+0 HETATM 58 O UNK 0 -0.532 9.612 2.225 0.00 0.00 O+0 HETATM 59 N UNK 0 -3.153 6.272 0.905 0.00 0.00 N+0 HETATM 60 C UNK 0 -3.910 5.683 -0.106 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.857 4.407 -0.288 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.834 6.347 -1.073 0.00 0.00 C+0 HETATM 63 N UNK 0 -6.220 5.962 -0.883 0.00 0.00 N+0 HETATM 64 C UNK 0 -6.769 4.722 -0.643 0.00 0.00 C+0 HETATM 65 O UNK 0 -7.465 4.594 0.447 0.00 0.00 O+0 HETATM 66 C UNK 0 -6.703 3.468 -1.448 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.337 3.721 -2.833 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.729 4.210 -2.734 0.00 0.00 C+0 HETATM 69 O UNK 0 -7.285 2.521 -3.517 0.00 0.00 O+0 HETATM 70 N UNK 0 -7.526 2.431 -0.866 0.00 0.00 N+0 HETATM 71 C UNK 0 -7.232 1.076 -0.671 0.00 0.00 C+0 HETATM 72 O UNK 0 -8.073 0.244 -1.184 0.00 0.00 O+0 HETATM 73 C UNK 0 -6.046 0.507 0.073 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.564 1.493 1.071 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.670 1.820 2.101 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.320 1.238 1.802 0.00 0.00 C+0 HETATM 77 N UNK 0 -5.103 -0.111 -0.785 0.00 0.00 N+0 HETATM 78 C UNK 0 -4.627 -1.434 -0.830 0.00 0.00 C+0 HETATM 79 O UNK 0 -4.720 -2.072 -1.909 0.00 0.00 O+0 HETATM 80 C UNK 0 -3.997 -2.199 0.290 0.00 0.00 C+0 HETATM 81 C UNK 0 -4.873 -2.361 1.496 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.148 -3.131 1.243 0.00 0.00 C+0 HETATM 83 C UNK 0 -6.955 -3.178 2.550 0.00 0.00 C+0 HETATM 84 N UNK 0 -6.145 -3.817 3.607 0.00 0.00 N+0 HETATM 85 C UNK 0 -6.135 -5.104 3.727 0.00 0.00 C+0 HETATM 86 N UNK 0 -5.334 -5.644 4.769 0.00 0.00 N+0 HETATM 87 N UNK 0 -6.846 -5.993 2.911 0.00 0.00 N+0 HETATM 88 N UNK 0 -3.646 -3.568 -0.134 0.00 0.00 N+0 HETATM 89 C UNK 0 -2.391 -4.159 -0.198 0.00 0.00 C+0 HETATM 90 O UNK 0 -2.149 -5.168 0.566 0.00 0.00 O+0 HETATM 91 H UNK 0 -3.098 -7.297 -4.978 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.220 -5.488 -5.224 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.065 -6.493 -6.168 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.208 -7.113 -3.563 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.569 -5.757 -4.633 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.097 -4.202 -3.791 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.186 -6.141 -1.633 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.053 -4.799 -2.597 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.706 -6.369 -3.293 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.699 -5.801 -1.505 0.00 0.00 H+0 HETATM 101 H UNK 0 0.027 -4.633 -2.622 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.315 -2.850 -1.576 0.00 0.00 H+0 HETATM 103 H UNK 0 0.045 -4.594 0.434 0.00 0.00 H+0 HETATM 104 H UNK 0 1.253 -2.586 -2.183 0.00 0.00 H+0 HETATM 105 H UNK 0 2.758 -4.239 -1.117 0.00 0.00 H+0 HETATM 106 H UNK 0 4.170 -3.655 0.294 0.00 0.00 H+0 HETATM 107 H UNK 0 4.177 -2.135 -2.770 0.00 0.00 H+0 HETATM 108 H UNK 0 3.412 -4.018 -4.562 0.00 0.00 H+0 HETATM 109 H UNK 0 2.180 -2.815 -4.012 0.00 0.00 H+0 HETATM 110 H UNK 0 2.249 -4.507 -3.336 0.00 0.00 H+0 HETATM 111 H UNK 0 5.630 -3.739 -1.676 0.00 0.00 H+0 HETATM 112 H UNK 0 4.535 -5.111 -2.007 0.00 0.00 H+0 HETATM 113 H UNK 0 5.458 -4.335 -3.370 0.00 0.00 H+0 HETATM 114 H UNK 0 2.543 -0.599 -2.256 0.00 0.00 H+0 HETATM 115 H UNK 0 1.874 0.543 1.571 0.00 0.00 H+0 HETATM 116 H UNK 0 4.518 1.309 0.375 0.00 0.00 H+0 HETATM 117 H UNK 0 5.875 -0.444 3.137 0.00 0.00 H+0 HETATM 118 H UNK 0 6.477 1.119 0.587 0.00 0.00 H+0 HETATM 119 H UNK 0 6.094 1.735 2.232 0.00 0.00 H+0 HETATM 120 H UNK 0 8.257 0.836 3.081 0.00 0.00 H+0 HETATM 121 H UNK 0 9.163 -0.778 1.849 0.00 0.00 H+0 HETATM 122 H UNK 0 8.610 -0.216 0.235 0.00 0.00 H+0 HETATM 123 H UNK 0 9.952 0.650 1.146 0.00 0.00 H+0 HETATM 124 H UNK 0 9.422 2.572 2.334 0.00 0.00 H+0 HETATM 125 H UNK 0 7.688 3.050 2.333 0.00 0.00 H+0 HETATM 126 H UNK 0 8.535 2.715 0.711 0.00 0.00 H+0 HETATM 127 H UNK 0 6.867 -1.775 0.621 0.00 0.00 H+0 HETATM 128 H UNK 0 6.946 -4.384 1.090 0.00 0.00 H+0 HETATM 129 H UNK 0 7.883 -5.870 2.626 0.00 0.00 H+0 HETATM 130 H UNK 0 6.522 -5.215 3.364 0.00 0.00 H+0 HETATM 131 H UNK 0 9.386 -3.145 2.467 0.00 0.00 H+0 HETATM 132 H UNK 0 8.851 -2.853 0.811 0.00 0.00 H+0 HETATM 133 H UNK 0 9.800 -5.607 1.851 0.00 0.00 H+0 HETATM 134 H UNK 0 8.420 -6.205 -0.014 0.00 0.00 H+0 HETATM 135 H UNK 0 8.569 -4.503 -0.698 0.00 0.00 H+0 HETATM 136 H UNK 0 9.949 -5.635 -0.801 0.00 0.00 H+0 HETATM 137 H UNK 0 11.011 -3.616 -0.127 0.00 0.00 H+0 HETATM 138 H UNK 0 11.772 -5.071 0.575 0.00 0.00 H+0 HETATM 139 H UNK 0 11.433 -3.596 1.611 0.00 0.00 H+0 HETATM 140 H UNK 0 2.887 2.646 1.555 0.00 0.00 H+0 HETATM 141 H UNK 0 4.667 3.655 0.828 0.00 0.00 H+0 HETATM 142 H UNK 0 6.087 4.700 -0.899 0.00 0.00 H+0 HETATM 143 H UNK 0 5.379 4.709 -3.181 0.00 0.00 H+0 HETATM 144 H UNK 0 3.211 3.672 -3.817 0.00 0.00 H+0 HETATM 145 H UNK 0 1.833 2.655 -2.138 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.719 4.283 1.216 0.00 0.00 H+0 HETATM 147 H UNK 0 0.362 4.435 -0.960 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.217 5.216 -1.103 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.376 2.611 -0.213 0.00 0.00 H+0 HETATM 150 H UNK 0 0.524 5.848 2.025 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.463 7.882 -0.171 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.586 7.945 2.878 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.324 9.300 2.406 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.714 11.722 1.347 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.320 10.971 1.377 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.292 5.847 1.887 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.507 6.175 -2.122 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.700 7.446 -0.921 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.925 6.787 -0.926 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.709 3.105 -1.677 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.656 4.426 -3.392 0.00 0.00 H+0 HETATM 162 H UNK 0 -9.489 3.403 -2.769 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.989 4.920 -3.557 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.920 4.730 -1.760 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.641 2.708 -4.450 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.499 2.794 -0.562 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.548 -0.300 0.703 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.445 2.474 0.530 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.464 2.834 2.493 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.651 1.876 1.569 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.663 1.104 2.920 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.591 0.588 1.278 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.765 2.214 1.936 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.474 0.887 2.870 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.695 0.542 -1.544 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.116 -1.627 0.620 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.013 -1.473 2.108 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.276 -3.059 2.177 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.743 -2.619 0.502 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.948 -4.200 1.013 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.846 -3.823 2.416 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.287 -2.177 2.864 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.795 -6.323 5.393 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.352 -5.325 4.840 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.880 -6.012 2.784 0.00 0.00 H+0 HETATM 186 H UNK 0 -6.300 -6.722 2.365 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.517 -4.129 -0.400 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 1 3 94 95 CONECT 3 2 4 5 96 CONECT 4 3 97 98 99 CONECT 5 3 6 100 101 CONECT 6 5 7 89 102 CONECT 7 6 8 103 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 16 104 CONECT 11 10 12 13 105 CONECT 12 11 106 CONECT 13 11 14 15 107 CONECT 14 13 108 109 110 CONECT 15 13 111 112 113 CONECT 16 10 17 114 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 37 115 CONECT 20 19 21 116 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 28 117 CONECT 24 23 25 118 119 CONECT 25 24 26 27 120 CONECT 26 25 121 122 123 CONECT 27 25 124 125 126 CONECT 28 23 29 127 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 128 CONECT 32 31 129 130 CONECT 33 31 34 131 132 CONECT 34 33 35 36 133 CONECT 35 34 134 135 136 CONECT 36 34 137 138 139 CONECT 37 19 38 44 140 CONECT 38 37 39 43 CONECT 39 38 40 141 CONECT 40 39 41 142 CONECT 41 40 42 143 CONECT 42 41 43 144 CONECT 43 42 38 145 CONECT 44 37 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 50 146 CONECT 48 47 49 147 148 CONECT 49 48 149 CONECT 50 47 51 150 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 59 151 CONECT 54 53 55 56 152 CONECT 55 54 153 CONECT 56 54 57 58 CONECT 57 56 154 155 CONECT 58 56 CONECT 59 53 60 156 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 157 158 CONECT 63 62 64 159 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 70 160 CONECT 67 66 68 69 161 CONECT 68 67 162 163 164 CONECT 69 67 165 CONECT 70 66 71 166 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 77 167 CONECT 74 73 75 76 168 CONECT 75 74 169 170 171 CONECT 76 74 172 173 174 CONECT 77 73 78 175 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 88 176 CONECT 81 80 82 177 178 CONECT 82 81 83 179 180 CONECT 83 82 84 181 182 CONECT 84 83 85 CONECT 85 84 86 87 CONECT 86 85 183 184 CONECT 87 85 185 186 CONECT 88 80 89 187 CONECT 89 88 90 6 CONECT 90 89 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 2 CONECT 95 2 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 4 CONECT 100 5 CONECT 101 5 CONECT 102 6 CONECT 103 7 CONECT 104 10 CONECT 105 11 CONECT 106 12 CONECT 107 13 CONECT 108 14 CONECT 109 14 CONECT 110 14 CONECT 111 15 CONECT 112 15 CONECT 113 15 CONECT 114 16 CONECT 115 19 CONECT 116 20 CONECT 117 23 CONECT 118 24 CONECT 119 24 CONECT 120 25 CONECT 121 26 CONECT 122 26 CONECT 123 26 CONECT 124 27 CONECT 125 27 CONECT 126 27 CONECT 127 28 CONECT 128 31 CONECT 129 32 CONECT 130 32 CONECT 131 33 CONECT 132 33 CONECT 133 34 CONECT 134 35 CONECT 135 35 CONECT 136 35 CONECT 137 36 CONECT 138 36 CONECT 139 36 CONECT 140 37 CONECT 141 39 CONECT 142 40 CONECT 143 41 CONECT 144 42 CONECT 145 43 CONECT 146 47 CONECT 147 48 CONECT 148 48 CONECT 149 49 CONECT 150 50 CONECT 151 53 CONECT 152 54 CONECT 153 55 CONECT 154 57 CONECT 155 57 CONECT 156 59 CONECT 157 62 CONECT 158 62 CONECT 159 63 CONECT 160 66 CONECT 161 67 CONECT 162 68 CONECT 163 68 CONECT 164 68 CONECT 165 69 CONECT 166 70 CONECT 167 73 CONECT 168 74 CONECT 169 75 CONECT 170 75 CONECT 171 75 CONECT 172 76 CONECT 173 76 CONECT 174 76 CONECT 175 77 CONECT 176 80 CONECT 177 81 CONECT 178 81 CONECT 179 82 CONECT 180 82 CONECT 181 83 CONECT 182 83 CONECT 183 86 CONECT 184 86 CONECT 185 87 CONECT 186 87 CONECT 187 88 MASTER 0 0 0 0 0 0 0 0 187 0 376 0 END SMILES for NP0021123 (Katanosin B)[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC1=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)N([H])[H] INCHI for NP0021123 (Katanosin B)InChI=1S/C58H97N15O17/c1-12-30(10)23-36-50(82)65-34(19-16-20-63-58(61)62)49(81)70-39(28(6)7)53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(56(88)72-41(54(86)67-36)44(77)29(8)9)73-51(83)35(22-27(4)5)66-48(80)33(59)21-26(2)3/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)/t30-,31+,33-,34-,35+,36+,37+,39+,40+,41+,42+,43+,44-,45+,46-/m1/s1 3D Structure for NP0021123 (Katanosin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C58H97N15O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1276.5020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1275.71869 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(S)-carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-21-[(2R)-2-methylbutyl]-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-15-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(S)-carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-15-isopropyl-21-[(2R)-2-methylbutyl]-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CC(C)C)[C@H](OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC1=O)C(C)C)[C@H](C)O)[C@H](O)C(N)=O)C1=CC=CC=C1)[C@H](O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C58H97N15O17/c1-12-30(10)23-36-50(82)65-34(19-16-20-63-58(61)62)49(81)70-39(28(6)7)53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(56(88)72-41(54(86)67-36)44(77)29(8)9)73-51(83)35(22-27(4)5)66-48(80)33(59)21-26(2)3/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)/t30?,31-,33+,34+,35-,36-,37-,39-,40-,41-,42-,43-,44+,45-,46+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NVTYPLQREHKFOG-LTAFLNRISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA021352 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443253 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589288 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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