WNE
概要
| 表記: | 3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one |
| 組成式: | C24 H31 F N6 O3 S |
| 電荷: | 0 |
| 化学式量: | 502.605 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 | 3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one |
| OpenEye OEToolkits | 2.0.7 | 3-[4-[5-fluoranyl-4-[5-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-1,2,3-triazol-1-yl]butyl]-5-methyl-1,3-benzoxazol-2-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 | 12.01 | O=C1NC2C(CCCCCc3nnn(CCCCN4c5cc(C)ccc5OC4=O)c3F)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C24H31FN6O3S/c1-15-9-10-19-18(13-15)30(24(33)34-19)11-5-6-12-31-22(25)16(28-29-31)7-3-2-4-8-20-21-17(14-35-20)26-23(32)27-21/h9-10,13,17,20-21H,2-8,11-12,14H2,1H3,(H2,26,27,32)/t17-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.06 | DLFQUZRTJJWUQY-YYWHXJBOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2OC(=O)N(CCCCn3nnc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c3F)c2c1 |
| SMILES | CACTVS | 3.385 | Cc1ccc2OC(=O)N(CCCCn3nnc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)c3F)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)N(C(=O)O2)CCCCn3c(c(nn3)CCCCC[C@H]4C5C(CS4)NC(=O)N5)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)N(C(=O)O2)CCCCn3c(c(nn3)CCCCCC4C5C(CS4)NC(=O)N5)F |
