PRD_000667
Summary
| Name: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide |
| Synonyms: | (S)-1-((R)-5-Guanidino-2-phenylmethanesulfonylamino-pentanoyl)-pyrrolidine-2-carboxylic acid 2aminomethyl-5-chloro-benzylamide |
| Formula: | C26 H36 Cl N7 O4 S |
| Formal charge: | 0 |
| Fomular weight: | 578.127 |
| Component type: | peptide-like |
| Polymer sequences: | PMS, DAR, PRO, 00T |
| Non-polymer components: | |
| BIRD class: | Thrombin Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001026 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-(benzylsulfonyl)-D-arginyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)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)CCCNC(=[N@H])N)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C26H36ClN7O4S/c27-21-11-10-19(15-28)20(14-21)16-32-24(35)23-9-5-13-34(23)25(36)22(8-4-12-31-26(29)30)33-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,33H,4-5,8-9,12-13,15-17,28H2,(H,32,35)(H4,29,30,31)/t22-,23+/m1/s1 |
| InChIKey | InChI | 1.03 | MWLLGEVAEDIFRC-PKTZIBPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(\N)/NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NCc3cc(ccc3CN)Cl |
