Showing NP-Card for AIP I (NP0023457)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:32:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:41:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023457 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | AIP I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | AIP I is found in Staphylococcus aureus. It was first documented in 1997 (PMID: 9197262). Based on a literature review very few articles have been published on CHEMBL2337554. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023457 (AIP I)Mrv1652307042108183D 126128 0 0 0 0 999 V2000 -8.1447 0.7519 -2.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 0.5392 -1.8926 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1012 -0.8976 -1.5299 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4527 -1.3150 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 -1.2925 -0.5532 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1412 -0.5479 0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 -0.0457 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -0.7034 2.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 1.1624 1.5680 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8617 2.0742 2.7276 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2606 2.4840 2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3347 1.7312 3.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6407 2.1275 2.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9548 3.2966 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8948 4.0498 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 3.6565 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 1.9458 0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 2.9434 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 4.0310 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 2.9770 0.2724 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4783 4.4195 0.2588 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0283 5.2998 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 5.0185 2.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 6.6284 1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 2.4200 -0.9748 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 1.6000 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 2.0952 -1.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 0.1928 -0.6698 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7418 0.0754 0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 -0.1563 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -0.2443 -0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 -0.3079 1.3213 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4024 0.3112 0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -0.3160 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.5192 -0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7068 0.4151 -0.1296 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4288 1.7865 -0.6881 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7724 1.7625 -1.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -0.4115 -0.9588 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8119 -0.9059 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3344 -0.6271 0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5231 -1.7439 -1.6378 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6293 -1.9598 -2.7881 N 0 0 1 0 0 0 0 0 0 0 0 0 10.7432 -1.0396 -2.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7460 -0.6829 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7543 0.4996 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7065 0.8134 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7108 -0.0876 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6918 0.1797 1.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7075 -1.2797 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7645 -1.6054 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 0.1392 2.6822 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8243 -0.3584 3.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 1.5174 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4526 -0.5176 -0.4325 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3332 -1.6776 0.9354 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 -3.1861 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -4.2278 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 -3.1590 0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1313 -4.5568 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5055 -5.3646 -1.1183 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3557 -6.9987 -1.0979 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0619 -6.7030 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 -2.3857 -1.0818 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 -1.2856 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 -0.3063 -1.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1341 0.4853 -2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9796 0.0711 -3.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2034 1.8227 -3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4967 1.1925 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 0.9510 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9007 -1.4591 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9765 -1.8860 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3123 -2.0622 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0949 -0.4852 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2998 -2.3997 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1722 -0.3757 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3247 0.8863 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 1.3678 3.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 2.8990 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1845 0.7928 3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4813 1.5282 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9722 3.6151 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1721 4.9797 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8073 4.2872 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1621 1.7786 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 2.5056 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 4.8363 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 4.3905 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 7.3262 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 2.7499 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -0.3423 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 0.1610 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 -1.4320 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 1.3279 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2773 0.5675 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3854 2.3514 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 2.3572 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 2.5272 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1130 -0.6703 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7976 -2.7467 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1553 -2.0549 -3.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9149 -2.6693 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1789 -1.6519 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3540 -0.0869 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9563 1.2241 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6624 1.7631 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5080 -0.1033 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4947 -1.9942 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7685 -2.5469 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 -0.3062 3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 -1.3019 3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -0.4831 4.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.3974 3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.8046 3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 0.2274 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 -1.0529 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2259 -2.6698 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -5.1313 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2565 -4.5573 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 -4.9226 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -5.6182 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0353 -6.3060 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5998 -7.6700 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5779 -5.9749 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -2.7419 -1.9036 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 2 0 0 0 0 7 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 9 17 1 0 0 0 0 17 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 2 0 0 0 0 22 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 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1 1 0 0 0 53112 1 0 0 0 0 53113 1 0 0 0 0 53114 1 0 0 0 0 54115 1 0 0 0 0 55116 1 0 0 0 0 55117 1 0 0 0 0 59118 1 1 0 0 0 60119 1 0 0 0 0 60120 1 0 0 0 0 61121 1 0 0 0 0 61122 1 0 0 0 0 63123 1 0 0 0 0 63124 1 0 0 0 0 63125 1 0 0 0 0 64126 1 0 0 0 0 M END 3D MOL for NP0023457 (AIP I)RDKit 3D 126128 0 0 0 0 0 0 0 0999 V2000 -8.1447 0.7519 -2.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 0.5392 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1012 -0.8976 -1.5299 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4527 -1.3150 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 -1.2925 -0.5532 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1412 -0.5479 0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 -0.0457 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -0.7034 2.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 1.1624 1.5680 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8617 2.0742 2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2606 2.4840 2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3347 1.7312 3.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6407 2.1275 2.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9548 3.2966 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8948 4.0498 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 3.6565 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 1.9458 0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 2.9434 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 4.0310 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 2.9770 0.2724 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4783 4.4195 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 5.2998 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 5.0185 2.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 6.6284 1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 2.4200 -0.9748 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 1.6000 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 2.0952 -1.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 0.1928 -0.6698 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7418 0.0754 0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 -0.1563 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -0.2443 -0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 -0.3079 1.3213 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4024 0.3112 0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -0.3160 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.5192 -0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7068 0.4151 -0.1296 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4288 1.7865 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 1.7625 -1.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -0.4115 -0.9588 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8119 -0.9059 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3344 -0.6271 0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5231 -1.7439 -1.6378 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6293 -1.9598 -2.7881 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7432 -1.0396 -2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7460 -0.6829 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7543 0.4996 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7065 0.8134 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7108 -0.0876 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6918 0.1797 1.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7075 -1.2797 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7645 -1.6054 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 0.1392 2.6822 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8243 -0.3584 3.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 1.5174 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4526 -0.5176 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -1.6776 0.9354 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 -3.1861 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -4.2278 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 -3.1590 0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1313 -4.5568 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 -5.3646 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -6.9987 -1.0979 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0619 -6.7030 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 -2.3857 -1.0818 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 -1.2856 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 -0.3063 -1.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1341 0.4853 -2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9796 0.0711 -3.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2034 1.8227 -3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4967 1.1925 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 0.9510 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9007 -1.4591 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9765 -1.8860 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3123 -2.0622 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0949 -0.4852 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2998 -2.3997 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1722 -0.3757 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3247 0.8863 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 1.3678 3.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 2.8990 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1845 0.7928 3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4813 1.5282 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9722 3.6151 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1721 4.9797 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8073 4.2872 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1621 1.7786 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 2.5056 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 4.8363 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 4.3905 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 7.3262 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 2.7499 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -0.3423 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 0.1610 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 -1.4320 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 1.3279 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2773 0.5675 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3854 2.3514 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 2.3572 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 2.5272 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1130 -0.6703 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7976 -2.7467 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1553 -2.0549 -3.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9149 -2.6693 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1789 -1.6519 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3540 -0.0869 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9563 1.2241 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6624 1.7631 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5080 -0.1033 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4947 -1.9942 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7685 -2.5469 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 -0.3062 3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 -1.3019 3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -0.4831 4.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.3974 3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.8046 3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 0.2274 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 -1.0529 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2259 -2.6698 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -5.1313 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2565 -4.5573 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 -4.9226 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -5.6182 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0353 -6.3060 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5998 -7.6700 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5779 -5.9749 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -2.7419 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 9 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 20 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 48 50 1 0 50 51 2 0 32 52 1 0 52 53 1 0 52 54 1 0 28 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 59 64 1 0 64 65 1 0 65 66 2 0 65 5 1 0 16 11 1 0 51 45 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 6 4 73 1 0 4 74 1 0 4 75 1 0 5 76 1 1 6 77 1 0 9 78 1 1 10 79 1 0 10 80 1 0 12 81 1 0 13 82 1 0 14 83 1 0 15 84 1 0 16 85 1 0 17 86 1 0 20 87 1 1 21 88 1 0 21 89 1 0 24 90 1 0 25 91 1 0 28 92 1 6 29 93 1 0 32 94 1 1 33 95 1 0 36 96 1 1 37 97 1 0 37 98 1 0 38 99 1 0 39100 1 0 42101 1 1 43102 1 0 43103 1 0 44104 1 0 44105 1 0 46106 1 0 47107 1 0 49108 1 0 50109 1 0 51110 1 0 52111 1 1 53112 1 0 53113 1 0 53114 1 0 54115 1 0 55116 1 0 55117 1 0 59118 1 1 60119 1 0 60120 1 0 61121 1 0 61122 1 0 63123 1 0 63124 1 0 63125 1 0 64126 1 0 M END 3D SDF for NP0023457 (AIP I)Mrv1652307042108183D 126128 0 0 0 0 999 V2000 -8.1447 0.7519 -2.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 0.5392 -1.8926 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1012 -0.8976 -1.5299 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4527 -1.3150 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 -1.2925 -0.5532 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1412 -0.5479 0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 -0.0457 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -0.7034 2.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 1.1624 1.5680 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8617 2.0742 2.7276 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2606 2.4840 2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3347 1.7312 3.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6407 2.1275 2.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9548 3.2966 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8948 4.0498 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 3.6565 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 1.9458 0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 2.9434 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 4.0310 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 2.9770 0.2724 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4783 4.4195 0.2588 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0283 5.2998 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 5.0185 2.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 6.6284 1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 2.4200 -0.9748 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 1.6000 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 2.0952 -1.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 0.1928 -0.6698 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7418 0.0754 0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 -0.1563 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -0.2443 -0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 -0.3079 1.3213 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4024 0.3112 0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -0.3160 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.5192 -0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7068 0.4151 -0.1296 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4288 1.7865 -0.6881 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7724 1.7625 -1.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -0.4115 -0.9588 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8119 -0.9059 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3344 -0.6271 0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5231 -1.7439 -1.6378 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6293 -1.9598 -2.7881 N 0 0 1 0 0 0 0 0 0 0 0 0 10.7432 -1.0396 -2.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7460 -0.6829 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7543 0.4996 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7065 0.8134 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7108 -0.0876 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6918 0.1797 1.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7075 -1.2797 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7645 -1.6054 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 0.1392 2.6822 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8243 -0.3584 3.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 1.5174 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4526 -0.5176 -0.4325 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3332 -1.6776 0.9354 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 -3.1861 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -4.2278 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 -3.1590 0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1313 -4.5568 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5055 -5.3646 -1.1183 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3557 -6.9987 -1.0979 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0619 -6.7030 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 -2.3857 -1.0818 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 -1.2856 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 -0.3063 -1.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1341 0.4853 -2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9796 0.0711 -3.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2034 1.8227 -3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4967 1.1925 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 0.9510 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9007 -1.4591 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9765 -1.8860 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3123 -2.0622 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0949 -0.4852 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2998 -2.3997 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1722 -0.3757 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3247 0.8863 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 1.3678 3.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 2.8990 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1845 0.7928 3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4813 1.5282 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9722 3.6151 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1721 4.9797 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8073 4.2872 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1621 1.7786 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 2.5056 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 4.8363 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 4.3905 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 7.3262 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 2.7499 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -0.3423 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 0.1610 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 -1.4320 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 1.3279 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2773 0.5675 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3854 2.3514 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 2.3572 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 2.5272 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1130 -0.6703 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7976 -2.7467 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1553 -2.0549 -3.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9149 -2.6693 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1789 -1.6519 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3540 -0.0869 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9563 1.2241 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6624 1.7631 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5080 -0.1033 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4947 -1.9942 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7685 -2.5469 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 -0.3062 3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 -1.3019 3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -0.4831 4.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.3974 3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.8046 3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 0.2274 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 -1.0529 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2259 -2.6698 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -5.1313 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2565 -4.5573 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 -4.9226 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -5.6182 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0353 -6.3060 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5998 -7.6700 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5779 -5.9749 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -2.7419 -1.9036 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 2 0 0 0 0 7 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 9 17 1 0 0 0 0 17 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 2 0 0 0 0 22 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 32 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 28 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 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 59 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 5 1 0 0 0 0 16 11 1 0 0 0 0 51 45 1 0 0 0 0 1 67 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 2 70 1 0 0 0 0 2 71 1 0 0 0 0 3 72 1 6 0 0 0 4 73 1 0 0 0 0 4 74 1 0 0 0 0 4 75 1 0 0 0 0 5 76 1 1 0 0 0 6 77 1 0 0 0 0 9 78 1 1 0 0 0 10 79 1 0 0 0 0 10 80 1 0 0 0 0 12 81 1 0 0 0 0 13 82 1 0 0 0 0 14 83 1 0 0 0 0 15 84 1 0 0 0 0 16 85 1 0 0 0 0 17 86 1 0 0 0 0 20 87 1 1 0 0 0 21 88 1 0 0 0 0 21 89 1 0 0 0 0 24 90 1 0 0 0 0 25 91 1 0 0 0 0 28 92 1 6 0 0 0 29 93 1 0 0 0 0 32 94 1 1 0 0 0 33 95 1 0 0 0 0 36 96 1 1 0 0 0 37 97 1 0 0 0 0 37 98 1 0 0 0 0 38 99 1 0 0 0 0 39100 1 0 0 0 0 42101 1 1 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 44104 1 0 0 0 0 44105 1 0 0 0 0 46106 1 0 0 0 0 47107 1 0 0 0 0 49108 1 0 0 0 0 50109 1 0 0 0 0 51110 1 0 0 0 0 52111 1 1 0 0 0 53112 1 0 0 0 0 53113 1 0 0 0 0 53114 1 0 0 0 0 54115 1 0 0 0 0 55116 1 0 0 0 0 55117 1 0 0 0 0 59118 1 1 0 0 0 60119 1 0 0 0 0 60120 1 0 0 0 0 61121 1 0 0 0 0 61122 1 0 0 0 0 63123 1 0 0 0 0 63124 1 0 0 0 0 63125 1 0 0 0 0 64126 1 0 0 0 0 M END > <DATABASE_ID> NP0023457 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([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])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])SC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C43H60N8O13S2/c1-5-22(2)34-41(62)45-28(15-16-65-4)43(64)66-21-32(40(61)47-30(19-33(55)56)37(58)46-29(38(59)50-34)18-24-9-7-6-8-10-24)49-42(63)35(23(3)53)51-39(60)31(20-52)48-36(57)27(44)17-25-11-13-26(54)14-12-25/h6-14,22-23,27-32,34-35,52-54H,5,15-21,44H2,1-4H3,(H,45,62)(H,46,58)(H,47,61)(H,48,57)(H,49,63)(H,50,59)(H,51,60)(H,55,56)/t22-,23+,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1 > <INCHI_KEY> QPIROHVZMLYRNN-YRNJLPRFSA-N > <FORMULA> C43H60N8O13S2 > <MOLECULAR_WEIGHT> 961.12 > <EXACT_MASS> 960.372126372 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 126 > <JCHEM_AVERAGE_POLARIZABILITY> 99.13772975729492 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3S,6S,9S,12S,15R)-15-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-9-benzyl-6-[(2S)-butan-2-yl]-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetraazacyclohexadecan-12-yl]acetic acid > <ALOGPS_LOGP> -1.07 > <JCHEM_LOGP> -3.8150849506185613 > <ALOGPS_LOGS> -4.27 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.46064368213534 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.4991458652809313 > <JCHEM_PKA_STRONGEST_BASIC> 7.726141903902747 > <JCHEM_POLAR_SURFACE_AREA> 344.78 > <JCHEM_REFRACTIVITY> 241.57530000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 19 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.22e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6S,9S,12S,15R)-15-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-9-benzyl-6-[(2S)-butan-2-yl]-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetraazacyclohexadecan-12-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023457 (AIP I)RDKit 3D 126128 0 0 0 0 0 0 0 0999 V2000 -8.1447 0.7519 -2.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 0.5392 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1012 -0.8976 -1.5299 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4527 -1.3150 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 -1.2925 -0.5532 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1412 -0.5479 0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 -0.0457 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -0.7034 2.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 1.1624 1.5680 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8617 2.0742 2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2606 2.4840 2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3347 1.7312 3.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6407 2.1275 2.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9548 3.2966 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8948 4.0498 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 3.6565 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 1.9458 0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 2.9434 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 4.0310 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 2.9770 0.2724 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4783 4.4195 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 5.2998 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 5.0185 2.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 6.6284 1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 2.4200 -0.9748 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 1.6000 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 2.0952 -1.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 0.1928 -0.6698 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7418 0.0754 0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 -0.1563 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -0.2443 -0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 -0.3079 1.3213 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4024 0.3112 0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 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0 0 0 0 0 0 -1.4526 -0.5176 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -1.6776 0.9354 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 -3.1861 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -4.2278 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 -3.1590 0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1313 -4.5568 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 -5.3646 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -6.9987 -1.0979 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0619 -6.7030 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 -2.3857 -1.0818 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 -1.2856 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 -0.3063 -1.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1341 0.4853 -2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9796 0.0711 -3.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2034 1.8227 -3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4967 1.1925 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 0.9510 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9007 -1.4591 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9765 -1.8860 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3123 -2.0622 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0949 -0.4852 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2998 -2.3997 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1722 -0.3757 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3247 0.8863 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 1.3678 3.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 2.8990 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1845 0.7928 3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4813 1.5282 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9722 3.6151 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1721 4.9797 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8073 4.2872 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1621 1.7786 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 2.5056 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 4.8363 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 4.3905 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 7.3262 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 2.7499 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -0.3423 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 0.1610 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 -1.4320 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 1.3279 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2773 0.5675 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3854 2.3514 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 2.3572 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 2.5272 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1130 -0.6703 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7976 -2.7467 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1553 -2.0549 -3.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9149 -2.6693 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1789 -1.6519 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3540 -0.0869 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9563 1.2241 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6624 1.7631 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5080 -0.1033 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4947 -1.9942 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7685 -2.5469 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 -0.3062 3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 -1.3019 3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -0.4831 4.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.3974 3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.8046 3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 0.2274 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 -1.0529 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2259 -2.6698 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -5.1313 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2565 -4.5573 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 -4.9226 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -5.6182 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0353 -6.3060 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5998 -7.6700 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5779 -5.9749 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -2.7419 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 9 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 20 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 48 50 1 0 50 51 2 0 32 52 1 0 52 53 1 0 52 54 1 0 28 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 59 64 1 0 64 65 1 0 65 66 2 0 65 5 1 0 16 11 1 0 51 45 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 6 4 73 1 0 4 74 1 0 4 75 1 0 5 76 1 1 6 77 1 0 9 78 1 1 10 79 1 0 10 80 1 0 12 81 1 0 13 82 1 0 14 83 1 0 15 84 1 0 16 85 1 0 17 86 1 0 20 87 1 1 21 88 1 0 21 89 1 0 24 90 1 0 25 91 1 0 28 92 1 6 29 93 1 0 32 94 1 1 33 95 1 0 36 96 1 1 37 97 1 0 37 98 1 0 38 99 1 0 39100 1 0 42101 1 1 43102 1 0 43103 1 0 44104 1 0 44105 1 0 46106 1 0 47107 1 0 49108 1 0 50109 1 0 51110 1 0 52111 1 1 53112 1 0 53113 1 0 53114 1 0 54115 1 0 55116 1 0 55117 1 0 59118 1 1 60119 1 0 60120 1 0 61121 1 0 61122 1 0 63123 1 0 63124 1 0 63125 1 0 64126 1 0 M END PDB for NP0023457 (AIP I)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 -8.145 0.752 -2.996 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.128 0.539 -1.893 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.101 -0.898 -1.530 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.453 -1.315 -1.053 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.997 -1.293 -0.553 0.00 0.00 C+0 HETATM 6 N UNK 0 -6.141 -0.548 0.665 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.229 -0.046 1.578 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.041 -0.703 2.693 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.359 1.162 1.568 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.862 2.074 2.728 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.261 2.484 2.531 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.335 1.731 3.002 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.641 2.127 2.825 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.955 3.297 2.169 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.895 4.050 1.698 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.598 3.656 1.874 0.00 0.00 C+0 HETATM 17 N UNK 0 -4.387 1.946 0.399 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.476 2.943 0.085 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.943 4.031 -0.461 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.010 2.977 0.272 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.478 4.420 0.259 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.028 5.300 1.289 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.868 5.019 2.170 0.00 0.00 O+0 HETATM 24 O UNK 0 -1.528 6.628 1.260 0.00 0.00 O+0 HETATM 25 N UNK 0 -1.431 2.420 -0.975 0.00 0.00 N+0 HETATM 26 C UNK 0 -0.337 1.600 -1.122 0.00 0.00 C+0 HETATM 27 O UNK 0 0.695 2.095 -1.740 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.158 0.193 -0.670 0.00 0.00 C+0 HETATM 29 N UNK 0 0.742 0.075 0.467 0.00 0.00 N+0 HETATM 30 C UNK 0 2.128 -0.156 0.279 0.00 0.00 C+0 HETATM 31 O UNK 0 2.541 -0.244 -0.928 0.00 0.00 O+0 HETATM 32 C UNK 0 3.156 -0.308 1.321 0.00 0.00 C+0 HETATM 33 N UNK 0 4.402 0.311 0.932 0.00 0.00 N+0 HETATM 34 C UNK 0 5.445 -0.316 0.217 0.00 0.00 C+0 HETATM 35 O UNK 0 5.285 -1.519 -0.129 0.00 0.00 O+0 HETATM 36 C UNK 0 6.707 0.415 -0.130 0.00 0.00 C+0 HETATM 37 C UNK 0 6.429 1.787 -0.688 0.00 0.00 C+0 HETATM 38 O UNK 0 5.772 1.763 -1.903 0.00 0.00 O+0 HETATM 39 N UNK 0 7.527 -0.412 -0.959 0.00 0.00 N+0 HETATM 40 C UNK 0 8.812 -0.906 -0.654 0.00 0.00 C+0 HETATM 41 O UNK 0 9.334 -0.627 0.443 0.00 0.00 O+0 HETATM 42 C UNK 0 9.523 -1.744 -1.638 0.00 0.00 C+0 HETATM 43 N UNK 0 8.629 -1.960 -2.788 0.00 0.00 N+0 HETATM 44 C UNK 0 10.743 -1.040 -2.232 0.00 0.00 C+0 HETATM 45 C UNK 0 11.746 -0.683 -1.206 0.00 0.00 C+0 HETATM 46 C UNK 0 11.754 0.500 -0.514 0.00 0.00 C+0 HETATM 47 C UNK 0 12.707 0.813 0.441 0.00 0.00 C+0 HETATM 48 C UNK 0 13.711 -0.088 0.734 0.00 0.00 C+0 HETATM 49 O UNK 0 14.692 0.180 1.685 0.00 0.00 O+0 HETATM 50 C UNK 0 13.707 -1.280 0.041 0.00 0.00 C+0 HETATM 51 C UNK 0 12.765 -1.605 -0.912 0.00 0.00 C+0 HETATM 52 C UNK 0 2.773 0.139 2.682 0.00 0.00 C+0 HETATM 53 C UNK 0 3.824 -0.358 3.674 0.00 0.00 C+0 HETATM 54 O UNK 0 2.606 1.517 2.779 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.453 -0.518 -0.433 0.00 0.00 C+0 HETATM 56 S UNK 0 -1.333 -1.678 0.935 0.00 0.00 S+0 HETATM 57 C UNK 0 -2.180 -3.186 0.479 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.562 -4.228 0.458 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.606 -3.159 0.139 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.131 -4.557 -0.029 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.506 -5.365 -1.118 0.00 0.00 C+0 HETATM 62 S UNK 0 -4.356 -6.999 -1.098 0.00 0.00 S+0 HETATM 63 C UNK 0 -6.062 -6.703 -1.589 0.00 0.00 C+0 HETATM 64 N UNK 0 -3.809 -2.386 -1.082 0.00 0.00 N+0 HETATM 65 C UNK 0 -4.695 -1.286 -1.195 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.315 -0.306 -1.873 0.00 0.00 O+0 HETATM 67 H UNK 0 -9.134 0.485 -2.565 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.980 0.071 -3.856 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.203 1.823 -3.289 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.497 1.192 -1.041 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.173 0.951 -2.293 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.901 -1.459 -2.498 0.00 0.00 H+0 HETATM 73 H UNK 0 -8.976 -1.886 -1.848 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.312 -2.062 -0.214 0.00 0.00 H+0 HETATM 75 H UNK 0 -9.095 -0.485 -0.736 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.300 -2.400 -0.335 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.172 -0.376 0.922 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.325 0.886 1.910 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.887 1.368 3.618 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.205 2.899 2.928 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.184 0.793 3.529 0.00 0.00 H+0 HETATM 82 H UNK 0 -9.481 1.528 3.199 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.972 3.615 2.025 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.172 4.980 1.180 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.807 4.287 1.489 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.162 1.779 -0.304 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.635 2.506 1.167 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.570 4.836 -0.778 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.361 4.391 0.441 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.107 7.326 0.763 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.954 2.750 -1.854 0.00 0.00 H+0 HETATM 92 H UNK 0 0.414 -0.342 -1.506 0.00 0.00 H+0 HETATM 93 H UNK 0 0.377 0.161 1.433 0.00 0.00 H+0 HETATM 94 H UNK 0 3.376 -1.432 1.312 0.00 0.00 H+0 HETATM 95 H UNK 0 4.540 1.328 1.205 0.00 0.00 H+0 HETATM 96 H UNK 0 7.277 0.568 0.831 0.00 0.00 H+0 HETATM 97 H UNK 0 7.385 2.351 -0.838 0.00 0.00 H+0 HETATM 98 H UNK 0 5.886 2.357 0.089 0.00 0.00 H+0 HETATM 99 H UNK 0 5.116 2.527 -1.904 0.00 0.00 H+0 HETATM 100 H UNK 0 7.113 -0.670 -1.900 0.00 0.00 H+0 HETATM 101 H UNK 0 9.798 -2.747 -1.222 0.00 0.00 H+0 HETATM 102 H UNK 0 9.155 -2.055 -3.676 0.00 0.00 H+0 HETATM 103 H UNK 0 7.915 -2.669 -2.601 0.00 0.00 H+0 HETATM 104 H UNK 0 11.179 -1.652 -3.049 0.00 0.00 H+0 HETATM 105 H UNK 0 10.354 -0.087 -2.659 0.00 0.00 H+0 HETATM 106 H UNK 0 10.956 1.224 -0.743 0.00 0.00 H+0 HETATM 107 H UNK 0 12.662 1.763 0.956 0.00 0.00 H+0 HETATM 108 H UNK 0 14.508 -0.103 2.643 0.00 0.00 H+0 HETATM 109 H UNK 0 14.495 -1.994 0.266 0.00 0.00 H+0 HETATM 110 H UNK 0 12.768 -2.547 -1.459 0.00 0.00 H+0 HETATM 111 H UNK 0 1.815 -0.306 3.039 0.00 0.00 H+0 HETATM 112 H UNK 0 4.250 -1.302 3.264 0.00 0.00 H+0 HETATM 113 H UNK 0 3.352 -0.483 4.671 0.00 0.00 H+0 HETATM 114 H UNK 0 4.617 0.397 3.734 0.00 0.00 H+0 HETATM 115 H UNK 0 2.857 1.805 3.698 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.255 0.227 -0.146 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.752 -1.053 -1.365 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.226 -2.670 0.929 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.938 -5.131 0.925 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.256 -4.557 -0.111 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.657 -4.923 -2.129 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.442 -5.618 -0.992 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.035 -6.306 -2.633 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.600 -7.670 -1.610 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.578 -5.975 -0.944 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.224 -2.742 -1.904 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 1 3 70 71 CONECT 3 2 4 5 72 CONECT 4 3 73 74 75 CONECT 5 3 6 65 76 CONECT 6 5 7 77 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 78 CONECT 10 9 11 79 80 CONECT 11 10 12 16 CONECT 12 11 13 81 CONECT 13 12 14 82 CONECT 14 13 15 83 CONECT 15 14 16 84 CONECT 16 15 11 85 CONECT 17 9 18 86 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 25 87 CONECT 21 20 22 88 89 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 90 CONECT 25 20 26 91 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 55 92 CONECT 29 28 30 93 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 52 94 CONECT 33 32 34 95 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 39 96 CONECT 37 36 38 97 98 CONECT 38 37 99 CONECT 39 36 40 100 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 101 CONECT 43 42 102 103 CONECT 44 42 45 104 105 CONECT 45 44 46 51 CONECT 46 45 47 106 CONECT 47 46 48 107 CONECT 48 47 49 50 CONECT 49 48 108 CONECT 50 48 51 109 CONECT 51 50 45 110 CONECT 52 32 53 54 111 CONECT 53 52 112 113 114 CONECT 54 52 115 CONECT 55 28 56 116 117 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 64 118 CONECT 60 59 61 119 120 CONECT 61 60 62 121 122 CONECT 62 61 63 CONECT 63 62 123 124 125 CONECT 64 59 65 126 CONECT 65 64 66 5 CONECT 66 65 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 2 CONECT 71 2 CONECT 72 3 CONECT 73 4 CONECT 74 4 CONECT 75 4 CONECT 76 5 CONECT 77 6 CONECT 78 9 CONECT 79 10 CONECT 80 10 CONECT 81 12 CONECT 82 13 CONECT 83 14 CONECT 84 15 CONECT 85 16 CONECT 86 17 CONECT 87 20 CONECT 88 21 CONECT 89 21 CONECT 90 24 CONECT 91 25 CONECT 92 28 CONECT 93 29 CONECT 94 32 CONECT 95 33 CONECT 96 36 CONECT 97 37 CONECT 98 37 CONECT 99 38 CONECT 100 39 CONECT 101 42 CONECT 102 43 CONECT 103 43 CONECT 104 44 CONECT 105 44 CONECT 106 46 CONECT 107 47 CONECT 108 49 CONECT 109 50 CONECT 110 51 CONECT 111 52 CONECT 112 53 CONECT 113 53 CONECT 114 53 CONECT 115 54 CONECT 116 55 CONECT 117 55 CONECT 118 59 CONECT 119 60 CONECT 120 60 CONECT 121 61 CONECT 122 61 CONECT 123 63 CONECT 124 63 CONECT 125 63 CONECT 126 64 MASTER 0 0 0 0 0 0 0 0 126 0 256 0 END SMILES for NP0023457 (AIP I)[H]OC(=O)C([H])([H])[C@]1([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])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])SC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H] INCHI for NP0023457 (AIP I)InChI=1S/C43H60N8O13S2/c1-5-22(2)34-41(62)45-28(15-16-65-4)43(64)66-21-32(40(61)47-30(19-33(55)56)37(58)46-29(38(59)50-34)18-24-9-7-6-8-10-24)49-42(63)35(23(3)53)51-39(60)31(20-52)48-36(57)27(44)17-25-11-13-26(54)14-12-25/h6-14,22-23,27-32,34-35,52-54H,5,15-21,44H2,1-4H3,(H,45,62)(H,46,58)(H,47,61)(H,48,57)(H,49,63)(H,50,59)(H,51,60)(H,55,56)/t22-,23+,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1 3D Structure for NP0023457 (AIP I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C43H60N8O13S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 961.1200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 960.37213 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6S,9S,12S,15R)-15-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-9-benzyl-6-[(2S)-butan-2-yl]-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetraazacyclohexadecan-12-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6S,9S,12S,15R)-15-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-9-benzyl-6-[(2S)-butan-2-yl]-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetraazacyclohexadecan-12-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSC(=O)[C@H](CCSC)NC1=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C43H60N8O13S2/c1-5-22(2)34-41(62)45-28(15-16-65-4)43(64)66-21-32(40(61)47-30(19-33(55)56)37(58)46-29(38(59)50-34)18-24-9-7-6-8-10-24)49-42(63)35(23(3)53)51-39(60)31(20-52)48-36(57)27(44)17-25-11-13-26(54)14-12-25/h6-14,22-23,27-32,34-35,52-54H,5,15-21,44H2,1-4H3,(H,45,62)(H,46,58)(H,47,61)(H,48,57)(H,49,63)(H,50,59)(H,51,60)(H,55,56)/t22-,23+,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QPIROHVZMLYRNN-YRNJLPRFSA-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 | NPA010987 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8482196 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10306730 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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