QK1
概要
| 表記: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate |
| 組成式: | C32 H43 F N4 O7 S2 |
| 電荷: | 0 |
| 化学式量: | 678.835 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 | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{S},4~{S},7~{a}~{R})-3,3~{a},4,5,6,7~{a}-hexahydro-2~{H}-furo[2,3-b]pyran-4-yl] ~{N}-[(2~{S},3~{R})-1-(4-fluorophenyl)-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-3-oxidanyl-butan-2-yl]carbamate |
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 | CC(C)CN(CC(O)C(NC(OC1CCOC2C1CCO2)=O)Cc3ccc(cc3)F)S(c4cc5c(cc4)nc(s5)NC(C)C)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C32H43FN4O7S2/c1-19(2)17-37(46(40,41)23-9-10-25-29(16-23)45-31(35-25)34-20(3)4)18-27(38)26(15-21-5-7-22(33)8-6-21)36-32(39)44-28-12-14-43-30-24(28)11-13-42-30/h5-10,16,19-20,24,26-28,30,38H,11-15,17-18H2,1-4H3,(H,34,35)(H,36,39)/t24-,26-,27+,28-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | WPVDDEUIEFPGMZ-JMLJTDODSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5nc(NC(C)C)sc5c4 |
| SMILES | CACTVS | 3.385 | CC(C)CN(C[CH](O)[CH](Cc1ccc(F)cc1)NC(=O)O[CH]2CCO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5nc(NC(C)C)sc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)F)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)sc(n5)NC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CN(CC(C(Cc1ccc(cc1)F)NC(=O)OC2CCOC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)sc(n5)NC(C)C |
