PRD_000912
概要
| 名称: | C6Z inhibitor |
| 組成式: | C34 H54 N8 O10 |
| 化学式量: | 734.84 |
| 分子種別: | peptide-like |
| ポリマー配列: | PHQ, THR, SER, ALA, VAL, LEU, 0JU |
| 非ポリマー要素: | |
| BIRDクラス: | Enzyme inhibitor |
| PDB中の表現: | polymer |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]threonylseryl-L-alanyl-L-valyl-N-[(2R)-5-amino-1-imino-5-oxopentan-2-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-azanylidene-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-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 | O=C(N)CCC(C=[N@H])NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(O)C)CO)C)C(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H54N8O10/c1-18(2)14-24(30(47)38-23(15-35)12-13-26(36)45)39-32(49)27(19(3)4)41-29(46)20(5)37-31(48)25(16-43)40-33(50)28(21(6)44)42-34(51)52-17-22-10-8-7-9-11-22/h7-11,15,18-21,23-25,27-28,35,43-44H,12-14,16-17H2,1-6H3,(H2,36,45)(H,37,48)(H,38,47)(H,39,49)(H,40,50)(H,41,46)(H,42,51)/b35-15+/t20-,21?,23+,24-,25?,27+,28?/m0/s1 |
| InChIKey | InChI | 1.03 | PMZBQRDNAKXKGQ-JHGCYCOJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C(CO)NC(=O)C(NC(=O)OCc1ccccc1)C(C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C=N |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](C)NC(=O)C(CO)NC(=O)C(NC(=O)OCc1ccccc1)C(C)O)C(C)C)C(=O)N[CH](CCC(N)=O)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C=N)NC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CCC(=O)N)C=N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)OCc1ccccc1 |
