Showing NP-Card for (3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid (NP0162862)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-02 21:21:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-02 21:21:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0162862 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0162862 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)Mrv1652309022223212D 51 54 0 0 1 0 999 V2000 -2.4818 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -1.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -2.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -3.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -4.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -3.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -4.5592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1480 -5.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 -5.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3714 -6.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 -6.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 -5.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 -5.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 -4.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -4.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 -4.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -3.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 -5.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 -4.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -3.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -4.8523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -3.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 -2.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 -4.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 -3.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3744 -3.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -3.2932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7246 -3.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2647 -2.8255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9946 -4.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -6.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -6.5498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6485 -7.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 -7.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -7.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 -7.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -8.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 -8.7724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -9.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -10.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -10.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -9.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -9.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 -8.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -8.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 -6.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 -6.0097 0.0000 C 0 0 2 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 4 0 0 0 6 8 2 0 0 0 0 9 8 1 6 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 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 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 22 24 2 0 0 0 0 24 25 1 4 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 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 32 33 2 0 0 0 0 32 34 1 0 0 0 0 21 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 41 48 1 0 0 0 0 48 49 1 0 0 0 0 39 50 1 0 0 0 0 50 51 1 0 0 0 0 36 51 1 0 0 0 0 51 20 1 6 0 0 0 M END 3D MOL for NP0162862 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 7.9822 -2.4179 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0727 -1.6538 -3.3603 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9246 -0.4432 -2.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0365 0.6239 -3.8913 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6414 -0.1711 -1.6116 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 0.1702 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 -1.0114 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 -0.6636 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 -0.2461 0.6535 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6785 -1.2004 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 -0.6317 2.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 0.0761 1.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -0.5929 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -1.8533 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -0.0572 1.5730 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0489 -0.7574 2.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5107 -1.0149 2.7894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9289 -2.2414 3.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 -3.4522 2.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 -3.5834 1.4688 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3466 -3.8650 1.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 -5.1057 1.1126 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6221 -5.1056 0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8008 -6.4740 -0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9101 -6.7984 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9521 -8.2054 -1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1291 -6.9410 1.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4956 -6.8422 1.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 -5.9904 2.1551 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1360 -5.2557 3.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -2.3512 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -1.0830 1.3603 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8666 -0.1033 0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 0.5936 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 0.2059 -0.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 1.6391 -1.1449 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9041 1.5994 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 2.6477 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 2.3178 -3.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 3.2361 -4.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 4.5622 -4.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 5.5120 -5.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 4.8912 -2.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 3.9521 -1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 2.9858 -0.7097 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 3.4643 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 2.6796 -1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5454 4.8214 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 5.4766 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 6.8619 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 6.8743 1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 8.2778 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9100 0.7661 -4.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 1.2607 -4.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4662 -0.2325 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9704 1.0248 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 0.4878 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2694 -1.2307 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 -1.9288 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.4809 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 0.2333 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 0.7128 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6431 -1.5360 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0389 -2.0938 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 0.1047 3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -2.6719 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 1.0376 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -0.1212 3.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 -1.7075 2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0475 -0.1137 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -2.1785 4.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0076 -2.1969 3.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -3.5346 2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -4.3459 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -4.4211 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -5.6570 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 -6.9060 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8824 -6.4220 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 -6.4578 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2411 -8.4946 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 -7.9775 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6004 -6.4189 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 -6.5098 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5409 -4.6130 3.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -2.3548 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -2.4724 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -0.6060 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 1.5818 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 0.6357 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3509 1.9688 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 1.2852 -3.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 2.9809 -5.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 6.0475 -5.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 5.9192 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 4.2261 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 3.0029 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 5.4753 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 4.7969 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 4.8341 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 5.5633 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 7.2265 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 7.5437 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8303 6.5490 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 6.1627 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 8.9920 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 8.2557 3.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 8.6521 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 52 51 1 0 51 50 1 0 50 49 1 0 49 48 1 0 48 46 1 0 46 47 1 0 46 45 2 0 45 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 41 43 1 0 43 44 2 0 36 34 1 0 34 35 2 0 34 33 1 0 33 32 1 0 32 31 1 0 31 20 1 0 20 19 1 0 19 18 1 0 18 17 1 0 17 16 1 0 16 15 1 0 15 13 1 0 13 14 1 0 13 12 2 0 12 9 1 0 9 10 1 0 10 11 1 0 9 8 1 0 8 7 1 0 7 6 1 0 6 5 1 0 5 3 1 0 3 4 1 0 3 2 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 44 38 1 0 15 33 1 0 29 22 1 0 17 32 1 0 52105 1 0 52106 1 0 52107 1 0 51103 1 0 51104 1 0 50101 1 0 50102 1 0 49 99 1 0 49100 1 0 48 97 1 0 48 98 1 0 47 96 1 0 36 88 1 6 37 89 1 0 37 90 1 0 39 91 1 0 40 92 1 0 42 93 1 0 43 94 1 0 44 95 1 0 32 87 1 1 31 85 1 0 31 86 1 0 20 75 1 6 19 73 1 0 19 74 1 0 18 71 1 0 18 72 1 0 17 70 1 1 16 68 1 0 16 69 1 0 15 67 1 1 14 66 1 0 9 62 1 6 10 63 1 0 10 64 1 0 11 65 1 0 8 60 1 0 8 61 1 0 7 58 1 0 7 59 1 0 6 56 1 0 6 57 1 0 5 55 1 0 4 53 1 0 4 54 1 0 2 1 1 0 22 76 1 6 24 77 1 6 25 78 1 0 25 79 1 0 26 80 1 0 27 81 1 6 28 82 1 0 29 83 1 1 30 84 1 0 M END 3D SDF for NP0162862 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)Mrv1652309022223212D 51 54 0 0 1 0 999 V2000 -2.4818 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -1.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -2.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -3.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -4.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -3.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -4.5592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1480 -5.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 -5.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3714 -6.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 -6.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 -5.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 -5.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 -4.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -4.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 -4.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -3.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 -5.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 -4.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -3.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -4.8523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -3.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 -2.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 -4.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 -3.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3744 -3.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -3.2932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7246 -3.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2647 -2.8255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9946 -4.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -6.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -6.5498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6485 -7.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 -7.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -7.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 -7.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -8.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 -8.7724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -9.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -10.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -10.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -9.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -9.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 -8.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -8.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 -6.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 -6.0097 0.0000 C 0 0 2 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 4 0 0 0 6 8 2 0 0 0 0 9 8 1 6 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 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 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 22 24 2 0 0 0 0 24 25 1 4 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 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 32 33 2 0 0 0 0 32 34 1 0 0 0 0 21 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 41 48 1 0 0 0 0 48 49 1 0 0 0 0 39 50 1 0 0 0 0 50 51 1 0 0 0 0 36 51 1 0 0 0 0 51 20 1 6 0 0 0 M END > <DATABASE_ID> NP0162862 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(CC[C@H]2CC1C(O)=NC(CO)CCCNC(N)=N)OC1OC(CO)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C35H56N6O10/c1-2-3-4-7-29(45)40-25(15-20-8-11-23(44)12-9-20)33(49)41-26-17-24(50-34-31(47)30(46)28(19-43)51-34)13-10-21(26)16-27(41)32(48)39-22(18-42)6-5-14-38-35(36)37/h8-9,11-12,21-22,24-28,30-31,34,42-44,46-47H,2-7,10,13-19H2,1H3,(H,39,48)(H,40,45)(H4,36,37,38)/t21-,22?,24?,25-,26-,27?,28?,30?,31?,34?/m0/s1 > <INCHI_KEY> NCDCOQKFTYCKNK-NPBDUSTLSA-N > <FORMULA> C35H56N6O10 > <MOLECULAR_WEIGHT> 720.865 > <EXACT_MASS> 720.405792027 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 107 > <JCHEM_AVERAGE_POLARIZABILITY> 76.9074481214015 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3aS,7aS)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidic acid > <ALOGPS_LOGP> 0.15 > <JCHEM_LOGP> -0.9405654055012062 > <ALOGPS_LOGS> -4.19 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 5.76630306522625 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.643738079790131 > <JCHEM_PKA_STRONGEST_BASIC> 11.879427016355361 > <JCHEM_POLAR_SURFACE_AREA> 267.0 > <JCHEM_REFRACTIVITY> 196.1465 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.70e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3aS,7aS)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0162862 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)PDB for NP0162862 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)HEADER PROTEIN 02-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-SEP-22 0 HETATM 1 C UNK 0 -4.633 -0.569 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.837 -1.888 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.581 -3.236 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.786 -4.555 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.530 -5.903 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.734 -7.222 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.129 -7.875 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 -2.194 -7.192 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 -1.399 -8.511 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.143 -9.859 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.683 -9.889 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.427 -11.237 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.966 -11.267 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.762 -9.948 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -8.302 -9.978 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.018 -8.600 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.478 -8.570 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.141 -8.481 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 0.885 -7.133 0.000 0.00 0.00 O+0 HETATM 20 N UNK 0 0.937 -9.799 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 2.471 -9.931 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 3.479 -8.767 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 2.975 -7.311 0.000 0.00 0.00 O+0 HETATM 24 N UNK 0 4.991 -9.058 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 6.000 -7.894 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.495 -6.438 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 6.504 -5.274 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 7.512 -8.185 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.520 -7.020 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 10.032 -7.311 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 11.040 -6.147 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 12.553 -6.438 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 13.561 -5.274 0.000 0.00 0.00 N+0 HETATM 34 N UNK 0 13.057 -7.894 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 2.820 -11.431 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.502 -12.226 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 1.211 -13.738 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.245 -14.243 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.409 -13.234 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.864 -13.738 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.155 -15.251 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.103 -16.375 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.847 -17.723 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.193 -19.118 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.074 -20.381 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.359 -17.432 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.483 -18.485 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.549 -15.904 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.898 -15.160 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.118 -11.722 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.337 -11.218 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 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 17 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 11 CONECT 18 9 19 20 CONECT 19 18 CONECT 20 18 21 51 CONECT 21 20 22 35 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 28 CONECT 26 25 27 CONECT 27 26 CONECT 28 25 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 21 36 CONECT 36 35 37 51 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 50 CONECT 40 39 41 CONECT 41 40 42 48 CONECT 42 41 43 CONECT 43 42 44 46 CONECT 44 43 45 CONECT 45 44 CONECT 46 43 47 48 CONECT 47 46 CONECT 48 46 41 49 CONECT 49 48 CONECT 50 39 51 CONECT 51 50 36 20 MASTER 0 0 0 0 0 0 0 0 51 0 108 0 END 3D PDB for NP0162862 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)SMILES for NP0162862 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)CCCCCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(CC[C@H]2CC1C(O)=NC(CO)CCCNC(N)=N)OC1OC(CO)C(O)C1O INCHI for NP0162862 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)InChI=1S/C35H56N6O10/c1-2-3-4-7-29(45)40-25(15-20-8-11-23(44)12-9-20)33(49)41-26-17-24(50-34-31(47)30(46)28(19-43)51-34)13-10-21(26)16-27(41)32(48)39-22(18-42)6-5-14-38-35(36)37/h8-9,11-12,21-22,24-28,30-31,34,42-44,46-47H,2-7,10,13-19H2,1H3,(H,39,48)(H,40,45)(H4,36,37,38)/t21-,22?,24?,25-,26-,27?,28?,30?,31?,34?/m0/s1 Structure for NP0162862 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)3D Structure for NP0162862 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H56N6O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 720.8650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 720.40579 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3aS,7aS)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3aS,7aS)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(CC[C@H]2CC1C(O)=NC(CO)CCCNC(N)=N)OC1OC(CO)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H56N6O10/c1-2-3-4-7-29(45)40-25(15-20-8-11-23(44)12-9-20)33(49)41-26-17-24(50-34-31(47)30(46)28(19-43)51-34)13-10-21(26)16-27(41)32(48)39-22(18-42)6-5-14-38-35(36)37/h8-9,11-12,21-22,24-28,30-31,34,42-44,46-47H,2-7,10,13-19H2,1H3,(H,39,48)(H,40,45)(H4,36,37,38)/t21-,22?,24?,25-,26-,27?,28?,30?,31?,34?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NCDCOQKFTYCKNK-NPBDUSTLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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