PRD_000843
概要
| 名称: | (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 別名: | Boceprevir derivative, bound form |
| 組成式: | C30 H51 N5 O5 |
| 電荷: | 0 |
| 化学式量: | 561.756 |
| 分子種別: | NON-POLYMER |
| ポリマー配列: | 12K, TBG, 12L, 12N, NH2 |
| 非ポリマー要素: | |
| BIRDクラス: | Enzyme inhibitor |
| PDB中の表現: | single molecule |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (1S,4S,5R)-N-[(2S,3R)-4-azanyl-1-cyclobutyl-3-oxidanyl-4-oxidanylidene-butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-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=C(N3C(C(=O)NC(CC1CCC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)NC4(C)CCCCC4)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H51N5O5/c1-28(2,3)23(33-27(40)34-30(6)13-8-7-9-14-30)26(39)35-16-18-20(29(18,4)5)21(35)25(38)32-19(22(36)24(31)37)15-17-11-10-12-17/h17-23,36H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t18-,19-,20-,21-,22+,23+/m0/s1 |
| InChIKey | InChI | 1.03 | WDNKLUIQDGESNW-CSCWZEDUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)[C@H](NC(=O)NC1(C)CCCCC1)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CCC4)[C@@H](O)C(N)=O)C3(C)C |
| SMILES | CACTVS | 3.370 | CC(C)(C)[CH](NC(=O)NC1(C)CCCCC1)C(=O)N2C[CH]3[CH]([CH]2C(=O)N[CH](CC4CCC4)[CH](O)C(N)=O)C3(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC3(CCCCC3)C)C(=O)N[C@@H](CC4CCC4)[C@H](C(=O)N)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C)C(=O)NC(CC4CCC4)C(C(=O)N)O)C |
