PRD_000583
概要
| 名称: | (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
| 別名: | KNI-10265 |
| 組成式: | C33 H35 F2 N3 O6 S |
| 電荷: | 0 |
| 化学式量: | 639.709 |
| 分子種別: | peptide-like |
| ポリマー配列: | KNP, 005, 00B, 00X |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | single molecule |
| Families: | FAM_001012 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (4R)-3-[(2S,3S)-3-[2-(2,6-difluorophenoxy)ethanoylamino]-2-hydroxy-4-phenyl-butanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-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(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(F)cccc3F)Cc4ccccc4)CSC5(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)SCN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)COc5c(F)cccc5F |
| SMILES | CACTVS | 3.370 | CC1(C)SCN([CH]1C(=O)N[CH]2[CH](O)Cc3ccccc23)C(=O)[CH](O)[CH](Cc4ccccc4)NC(=O)COc5c(F)cccc5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)COc3c(cccc3F)F)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)COc3c(cccc3F)F)O)C(=O)NC4c5ccccc5CC4O)C |
| InChI | InChI | 1.03 | InChI=1S/C33H35F2N3O6S/c1-33(2)30(31(42)37-27-21-12-7-6-11-20(21)16-25(27)39)38(18-45-33)32(43)28(41)24(15-19-9-4-3-5-10-19)36-26(40)17-44-29-22(34)13-8-14-23(29)35/h3-14,24-25,27-28,30,39,41H,15-18H2,1-2H3,(H,36,40)(H,37,42)/t24-,25+,27-,28-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | KCNWMHBIZSWXTB-UPZHSWQNSA-N |
