PRD_000588
Summary
| Name: | N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| Synonyms: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)ethanoyl]pyrrolidine-2-carboxamide |
| Formula: | C22 H33 N5 O2 |
| Formal charge: | 0 |
| Fomular weight: | 399.53 |
| Component type: | NON-POLYMER |
| Polymer sequences: | CGH, PRO, 00S |
| Non-polymer components: | |
| BIRD class: | Thrombin Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 10.04 | N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)ethanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCCC2)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | BYTJPDBCLWUEBU-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCC3)cc1 |
| SMILES | CACTVS | 3.385 | NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCCCC3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCC3)\N |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCCC3)C(=N)N |
