PRD_001090
Summary
| Name: | N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| Formula: | C22 H27 Cl N4 O4 S |
| Formal charge: | 0 |
| Fomular weight: | 478.992 |
| Component type: | peptide-like |
| Polymer sequences: | PMS, GLY, PRO, 00T |
| Non-polymer components: | |
| BIRD class: | Thrombin inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001026 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.2 | (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3 |
| SMILES | CACTVS | 3.370 | NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CN)Cl |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=O)NCc3cc(ccc3CN)Cl |
| InChI | InChI | 1.03 | InChI=1S/C22H27ClN4O4S/c23-19-9-8-17(12-24)18(11-19)13-25-22(29)20-7-4-10-27(20)21(28)14-26-32(30,31)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,20,26H,4,7,10,12-15,24H2,(H,25,29)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | LCIBXVIGRUMDEF-FQEVSTJZSA-N |
