PRD_000589
Summary
| Name: | N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| Synonyms: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)ethanoyl]pyrrolidine-2-carboxamide |
| Formula: | C23 H35 N5 O2 |
| Formal charge: | 0 |
| Fomular weight: | 413.556 |
| Component type: | NON-POLYMER |
| Polymer sequences: | CNG, PRO, 00S |
| Non-polymer components: | |
| BIRD class: | Thrombin Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 10.04 | N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)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)CNC2CCCCCCC2)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | MMLOIDMSBRJZAE-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCCC3)cc1 |
| SMILES | CACTVS | 3.385 | NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCCCCC3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCCC3)\N |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCCCC3)C(=N)N |
