PRD_001084
Summary
| Name: | D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)methyl]-L-prolinamide |
| Formula: | C21 H26 Cl N4 O2 |
| Formal charge: | 1 |
| Fomular weight: | 401.91 |
| Component type: | peptide-like |
| Polymer sequences: | DPN, PRO, NNT |
| Non-polymer components: | |
| BIRD class: | Thrombin inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 12.01 | D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-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-3-yl)methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1c(Cl)cc[n+](c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | C[n+]1ccc(Cl)c(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)c1 |
| SMILES | CACTVS | 3.370 | C[n+]1ccc(Cl)c(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[n+]1ccc(c(c1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N)Cl |
| SMILES | OpenEye OEToolkits | 1.7.0 | C[n+]1ccc(c(c1)CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N)Cl |
| InChI | InChI | 1.03 | InChI=1S/C21H25ClN4O2/c1-25-11-9-17(22)16(14-25)13-24-20(27)19-8-5-10-26(19)21(28)18(23)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,14,18-19H,5,8,10,12-13,23H2,1H3/p+1/t18-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | FZBNWDIVSYUHIW-MOPGFXCFSA-O |
