PRD_000787
Summary
| Name: | D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide |
| Formula: | C20 H23 Cl N4 O2 |
| Formal charge: | 0 |
| Fomular weight: | 386.875 |
| Component type: | peptide-like |
| Polymer sequences: | DPN, PRO, NNU |
| Non-polymer components: | |
| BIRD class: | Thrombin inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 12.01 | D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.2 | (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(4-chloranylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1c(Cl)ccnc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C20H23ClN4O2/c21-16-8-9-23-12-15(16)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | ZRBVLANXQQYBLM-MSOLQXFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cnccc3Cl |
| SMILES | CACTVS | 3.370 | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cnccc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cnccc3Cl)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cnccc3Cl)N |
