PRD_001087
Summary
| Name: | N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| Formula: | C22 H27 N5 O4 S |
| Formal charge: | 0 |
| Fomular weight: | 457.546 |
| Component type: | peptide-like |
| Polymer sequences: | PMS, GLY, PRO, 00S |
| Non-polymer components: | |
| BIRD class: | Thrombin inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000336 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| OpenEye OEToolkits | 1.7.2 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3)cc1 |
| SMILES | CACTVS | 3.370 | NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)Cc3ccccc3)\\N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C22H27N5O4S/c23-21(24)18-10-8-16(9-11-18)13-25-22(29)19-7-4-12-27(19)20(28)14-26-32(30,31)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,26H,4,7,12-15H2,(H3,23,24)(H,25,29)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | CEBNOQRCTYYHRQ-IBGZPJMESA-N |
