PRD_000911
概要
| 名称: | C4Z inhibitor |
| 組成式: | C27 H42 N6 O6 |
| 化学式量: | 546.659 |
| 分子種別: | peptide-like |
| ポリマー配列: | PHQ, 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]-L-alanyl-L-valyl-N-[(2R)-5-amino-1-imino-5-oxopentan-2-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(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]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)OCc1ccccc1)C)C(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H42N6O6/c1-16(2)13-21(25(36)31-20(14-28)11-12-22(29)34)32-26(37)23(17(3)4)33-24(35)18(5)30-27(38)39-15-19-9-7-6-8-10-19/h6-10,14,16-18,20-21,23,28H,11-13,15H2,1-5H3,(H2,29,34)(H,30,38)(H,31,36)(H,32,37)(H,33,35)/b28-14+/t18-,20+,21-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | KWWXATSZVNLQDH-MYNUAGLYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)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)OCc1ccccc1)C(C)C)C(=O)N[CH](CCC(N)=O)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](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 |
| 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)OCc1ccccc1 |
