PRD_001005
Summary
| Name: | N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| Formula: | C29 H39 Cl N4 O4 S |
| Formal charge: | 0 |
| Fomular weight: | 575.162 |
| Component type: | peptide-like |
| Polymer sequences: | PMS, ZAL, PRO, 00T |
| Non-polymer components: | |
| BIRD class: | Thrombin inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001026 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.2 | (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2R)-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1cc(Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CCC4 |
| SMILES_CANONICAL | CACTVS | 3.370 | NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4 |
| SMILES | CACTVS | 3.370 | NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CS(=O)(=O)N[C@H](CC2CCCCC2)C(=O)N3CCC[C@H]3C(=O)NCc4cc(ccc4CN)Cl |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)NCc4cc(ccc4CN)Cl |
| InChI | InChI | 1.03 | InChI=1S/C29H39ClN4O4S/c30-25-14-13-23(18-31)24(17-25)19-32-28(35)27-12-7-15-34(27)29(36)26(16-21-8-3-1-4-9-21)33-39(37,38)20-22-10-5-2-6-11-22/h2,5-6,10-11,13-14,17,21,26-27,33H,1,3-4,7-9,12,15-16,18-20,31H2,(H,32,35)/t26-,27+/m1/s1 |
| InChIKey | InChI | 1.03 | SMGIPPNIBFQJBW-SXOMAYOGSA-N |
