PRD_000608
Summary
| Name: | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide |
| Formula: | C22 H27 N3 O2 |
| Formal charge: | 0 |
| Fomular weight: | 365.469 |
| Component type: | peptide-like |
| Polymer sequences: | DPN, PRO, ZF0 |
| Non-polymer components: | |
| BIRD class: | Thrombin Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 12.01 | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1cccc(c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)c1 |
| SMILES | CACTVS | 3.370 | Cc1cccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cccc(c1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cccc(c1)CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N |
| InChI | InChI | 1.03 | InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | CHKWABXWPATIIG-UXHICEINSA-N |
