PRD_000601
Summary
| Name: | beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| Formula: | C28 H31 N5 O2 |
| Formal charge: | 0 |
| Fomular weight: | 469.578 |
| Component type: | peptide-like |
| Polymer sequences: | 00O, PRO, 00S |
| Non-polymer components: | |
| BIRD class: | Thrombin Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 12.01 | beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-1-[(2R)-2-azanyl-3,3-diphenyl-propanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4 |
| InChI | InChI | 1.03 | InChI=1S/C28H31N5O2/c29-25(24(20-8-3-1-4-9-20)21-10-5-2-6-11-21)28(35)33-17-7-12-23(33)27(34)32-18-19-13-15-22(16-14-19)26(30)31/h1-6,8-11,13-16,23-25H,7,12,17-18,29H2,(H3,30,31)(H,32,34)/t23-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | ODAPDZPYLPTJOD-UKILVPOCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(N)=N |
| SMILES | CACTVS | 3.385 | N[CH](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[CH]3C(=O)NCc4ccc(cc4)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(c3ccccc3)c4ccccc4)N)\N |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4ccc(cc4)C(=N)N)N |
