PRD_000415
概要
| 名称: | Amastatin |
| 組成式: | C21 H38 N4 O8 |
| 化学式量: | 474.548 |
| 分子種別: | peptide-like |
| ポリマー配列: | L2O, VAL, VAL, ASP |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(2R,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-L-valyl-L-valyl-L-aspartic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-azanyl-5-methyl-2-oxidanyl-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]butanedioic acid |
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)O)CC(=O)O)C(C)C)C(C)C)C(O)C(N)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33) |
| InChIKey | InChI | 1.03 | QFAADIRHLBXJJS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](N)[CH](O)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O)O)N |
