PYW
概要
表記: | Pyridomycin |
組成式: | C27 H32 N4 O8 |
電荷: | 0 |
化学式量: | 540.565 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | N-[(2Z,5R,6S,9S,10S,11R)-2-(butan-2-ylidene)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]-3-hydroxypyridine-2-carboxamide |
OpenEye OEToolkits | 1.7.6 | N-[(2Z,5R,6S,9S,10S,11R)-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-oxidanyl-pyridine-2-carboxamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1OC(C(C(=O)NC(C(O)C(C(=O)O/C1=C(/C)CC)C)Cc2cccnc2)NC(=O)c3ncccc3O)C |
InChI | InChI | 1.03 | InChI=1S/C27H32N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13,15-16,18,20,22,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/b23-14-/t15-,16-,18+,20+,22+/m1/s1 |
InChIKey | InChI | 1.03 | WHIKSLGSXKIHCA-IGCCMALHSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCC(\C)=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC1=O |
SMILES | CACTVS | 3.370 | CCC(C)=C1OC(=O)[CH](C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c3ncccc3O)[CH](C)OC1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC/C(=C\1/C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3c(cccn3)O)C)/C |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(=C1C(=O)OC(C(C(=O)NC(C(C(C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3c(cccn3)O)C)C |