PRD_001112
Summary
| Name: | D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide |
| Formula: | C20 H24 N4 O2 |
| Formal charge: | 0 |
| Fomular weight: | 352.43 |
| Component type: | peptide-like |
| Polymer sequences: | DPN, PRO, 0YC |
| Non-polymer components: | |
| BIRD class: | Thrombin inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 12.01 | D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1cccnc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C20H24N4O2/c21-17(12-15-6-2-1-3-7-15)20(26)24-11-5-9-18(24)19(25)23-14-16-8-4-10-22-13-16/h1-4,6-8,10,13,17-18H,5,9,11-12,14,21H2,(H,23,25)/t17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | KNPSDIKTQZBRCN-MSOLQXFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cccnc3 |
| SMILES | CACTVS | 3.370 | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cccnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cccnc3)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccnc3)N |
