PRD_000815
概要
| 名称: | peptide ACE-THR-VAL-ALC-HIS-H |
| 組成式: | C26 H43 N6 O6 |
| 化学式量: | 535.656 |
| 分子種別: | peptide-like |
| ポリマー配列: | ACE, THR, VAL, ALC, HSV |
| 非ポリマー要素: | |
| BIRDクラス: | Enzyme inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000257 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-acetyl-L-threonyl-L-valyl-3-cyclohexyl-N-[(2R)-1-(1H-imidazol-3-ium-4-yl)-3-oxopropan-2-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S,3R)-2-acetamido-3-oxidanyl-butanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-3-ium-4-yl)-3-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-butanamide |
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(C=O)Cc1cnc[nH+]1)CC2CCCCC2)C(C)C)C(O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H42N6O6/c1-15(2)22(32-26(38)23(16(3)34)29-17(4)35)25(37)31-21(10-18-8-6-5-7-9-18)24(36)30-20(13-33)11-19-12-27-14-28-19/h12-16,18,20-23,34H,5-11H2,1-4H3,(H,27,28)(H,29,35)(H,30,36)(H,31,37)(H,32,38)/p+1/t16-,20+,21-,22+,23-/m0/s1 |
| InChIKey | InChI | 1.03 | ZECWIGXEKGOONP-YMNDLRCVSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](NC(C)=O)[CH](C)O)C(=O)N[CH](CC1CCCCC1)C(=O)N[CH](Cc2c[nH]c[nH+]2)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C=O)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(Cc2c[nH]c[nH+]2)C=O)NC(=O)C(C(C)O)NC(=O)C |
