PRD_000801
Summary
| Name: | N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| Formula: | C26 H35 Cl N4 O4 S |
| Formal charge: | 0 |
| Fomular weight: | 535.098 |
| Component type: | NON-POLYMER |
| Polymer sequences: | PMS, DLE, PRO, 00T |
| Non-polymer components: | |
| BIRD class: | Thrombin inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001026 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.2 | (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2R)-4-methyl-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC(C)C)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C26H35ClN4O4S/c1-18(2)13-23(30-36(34,35)17-19-7-4-3-5-8-19)26(33)31-12-6-9-24(31)25(32)29-16-21-14-22(27)11-10-20(21)15-28/h3-5,7-8,10-11,14,18,23-24,30H,6,9,12-13,15-17,28H2,1-2H3,(H,29,32)/t23-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | ZOCNINZHZQAUIH-RPWUZVMVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3 |
