PRD_000180
概要
| 名称: | Antipain |
| 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, OAR |
| 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~5~-[amino(iminio)methyl]-N~2~-{[(1R)-1-carboxy-2-phenylethyl]carbamoyl}-L-ornithyl-N-[(2R)-5-{[amino(iminio)methyl]amino}-1-oxopentan-2-yl]-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(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 | ACDLabs | 12.01 | O=CC(NC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)Cc1ccccc1)CCCNC(=[NH2+])/N)C(C)C)CCCNC(=[NH2+])/N |
| InChI | InChI | 1.03 | InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/p+2 |
| InChIKey | InChI | 1.03 | SDNYTAYICBFYFH-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | 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 | 3.370 | 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 | 1.7.6 | 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 | 1.7.6 | CC(C)C(C(=O)NC(CCCNC(=[NH2+])N)C=O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)NC(Cc1ccccc1)C(=O)O |
