PRD_000250
概要
| 名称: | N-acetyl-L-valyl-O-benzyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-{[(3R)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-leucinamide |
| 組成式: | C32 H51 N5 O7 |
| 化学式量: | 617.777 |
| 分子種別: | peptide-like |
| ポリマー配列: | ACE, VAL, Z3E, LEU |
| 非ポリマー要素: | ECQ, KCQ |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000123 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-acetyl-L-valyl-O-benzyl-L-threonyl-N-{(2R,3R)-3-hydroxy-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl}-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-phenylmethoxy-butanoyl]amino]-4-methyl-N-[(2R,3R)-3-oxidanyl-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]pentanamide |
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(NC(C(=O)NC(C(=O)NC(C(=O)NC(CC1C(=O)NCC1)C(O)C)CC(C)C)C(OCc2ccccc2)C)C(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H51N5O7/c1-18(2)15-26(30(41)35-25(20(5)38)16-24-13-14-33-29(24)40)36-32(43)28(21(6)44-17-23-11-9-8-10-12-23)37-31(42)27(19(3)4)34-22(7)39/h8-12,18-21,24-28,38H,13-17H2,1-7H3,(H,33,40)(H,34,39)(H,35,41)(H,36,43)(H,37,42)/t20-,21-,24-,25-,26+,27+,28-/m1/s1 |
| InChIKey | InChI | 1.03 | MLRKKMKXHXLXOU-WWNXGADFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](C)O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](NC(C)=O)C(C)C)[CH](C)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)OCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C)O)NC(=O)C(C(C)OCc2ccccc2)NC(=O)C(C(C)C)NC(=O)C |
