PRD_002097
概要
| 名称: | [[[(4S)-5-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoylamino]pentyl]amino]-azanyl-methylidene]azanium |
| 組成式: | C27 H46 N10 O6 |
| 化学式量: | 606.718 |
| 分子種別: | peptide-like |
| ポリマー配列: | FC0, ARG, VAL, RGL |
| 非ポリマー要素: | |
| BIRDクラス: | Enzyme inhibitor |
| PDB中の表現: | polymer |
| 化合物の詳細: | Antipain forms a covalent linkage between the Arginal residue of the inhibitor and Ser residue of the protein. |
| 表記: | Acts as a reversible inhibitor of serine/cysteine proteases and some trypsin-like serine proteases. |
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 1.9.0 | [[[(4S)-5-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoylamino]pentyl]amino]-azanyl-methylidene]azanium |
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_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)N[CH](Cc1ccccc1)C(O)=O)C(=O)N[CH](CCCNC(N)=[NH2+])C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.0 | CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C=O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.0 | CC(C)C(C(=O)NC(CCCNC(=[NH2+])N)C=O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)NC(Cc1ccccc1)C(=O)O |
