PRD_000599
概要
| 名称: | D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| 組成式: | C19 H29 N5 O2 |
| 電荷: | 0 |
| 化学式量: | 359.466 |
| 分子種別: | NON-POLYMER |
| ポリマー配列: | DLE, PRO, 00S |
| 非ポリマー要素: | |
| BIRDクラス: | Thrombin Inhibitor |
| PDB中の表現: | single molecule |
| Families: | FAM_001013 |
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-1-[(2R)-2-amino-4-methyl-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide |
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 | 10.04 | O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)C(N)CC(C)C)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | XFNMDMGNNKIXBT-CVEARBPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N)\N |
| SMILES | OpenEye OEToolkits | 1.7.5 | CC(C)CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)N |
