POZ
概要
| 表記: | 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol |
| 組成式: | C37 H42 F2 N8 O4 |
| 電荷: | 0 |
| 化学式量: | 700.777 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 11.02 | 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol |
| OpenEye OEToolkits | 1.6.1 | 4-[4-[4-[4-[[(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one |
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 | 11.02 | O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC4OC(c3ccc(F)cc3F)(CC4)Cn5ncnc5)cc6)CC7)C(CC)C(O)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CC[C@](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4 |
| SMILES | CACTVS | 3.352 | CC[CH]([CH](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[CH]5CC[C](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@@H]5CC[C@@](O5)(Cn6cncn6)c7ccc(cc7F)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(C(C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OCC5CCC(O5)(Cn6cncn6)c7ccc(cc7F)F |
| InChI | InChI | 1.03 | InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)30-7-5-28(6-8-30)43-16-18-44(19-17-43)29-9-11-31(12-10-29)50-21-32-14-15-37(51-32,22-45-24-40-23-41-45)33-13-4-27(38)20-34(33)39/h4-13,20,23-26,32,35,48H,3,14-19,21-22H2,1-2H3/t26-,32-,35-,37+/m0/s1 |
| InChIKey | InChI | 1.03 | IEAWASLYDSYMSP-OLBKAPGZSA-N |
