PRD_001085
概要
名称: | D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide |
組成式: | C21 H26 Cl N4 O2 |
電荷: | 1 |
化学式量: | 401.91 |
分子種別: | peptide-like |
ポリマー配列: | DPN, PRO, NNX |
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 | 12.01 | D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide |
OpenEye OEToolkits | 1.7.0 | (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(4-chloro-1-methyl-pyridin-1-ium-2-yl)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 | 12.01 | O=C(NCc1[n+](ccc(Cl)c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3 |
SMILES_CANONICAL | CACTVS | 3.370 | C[n+]1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3 |
SMILES | CACTVS | 3.370 | C[n+]1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[n+]1ccc(cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N)Cl |
SMILES | OpenEye OEToolkits | 1.7.0 | C[n+]1ccc(cc1CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N)Cl |
InChI | InChI | 1.03 | InChI=1S/C21H25ClN4O2/c1-25-11-9-16(22)13-17(25)14-24-20(27)19-8-5-10-26(19)21(28)18(23)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,13,18-19H,5,8,10,12,14,23H2,1H3/p+1/t18-,19+/m1/s1 |
InChIKey | InChI | 1.03 | BNDOLKJAONQVEV-MOPGFXCFSA-O |