PRD_001092
概要
| 名称: | D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-cysteinamide |
| 組成式: | C23 H37 N8 O4 S |
| 化学式量: | 521.656 |
| 分子種別: | peptide-like |
| ポリマー配列: | DPN, PRO, DAR, CYS, NH2 |
| 非ポリマー要素: | |
| BIRDクラス: | Thrombin inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000360 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-cysteinamide |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4R)-5-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-[[(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentyl]amino]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=C(NC(C(=O)NC(C(=O)N)CS)CCCNC(=[NH2+])/N)C2N(C(=O)C(N)Cc1ccccc1)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C23H36N8O4S/c24-15(12-14-6-2-1-3-7-14)22(35)31-11-5-9-18(31)21(34)29-16(8-4-10-28-23(26)27)20(33)30-17(13-36)19(25)32/h1-3,6-7,15-18,36H,4-5,8-13,24H2,(H2,25,32)(H,29,34)(H,30,33)(H4,26,27,28)/p+1/t15-,16+,17+,18-/m0/s1 |
| InChIKey | InChI | 1.03 | KZWXEQJFUHVIQG-MLHJIOFPSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CS)C(N)=O |
| SMILES | CACTVS | 3.370 | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CS)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CS)C(=O)N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CS)C(=O)N)N |
