PRD_001100
Summary
| Name: | N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| Formula: | C23 H29 N5 O4 S |
| Formal charge: | 0 |
| Fomular weight: | 471.572 |
| Component type: | peptide-like |
| Polymer sequences: | PMS, DAL, PRO, 00S |
| Non-polymer components: | |
| BIRD class: | Thrombin inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000336 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| OpenEye OEToolkits | 1.7.2 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES | CACTVS | 3.370 | C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NS(=O)(=O)Cc3ccccc3)\\N |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C23H29N5O4S/c1-16(27-33(31,32)15-18-6-3-2-4-7-18)23(30)28-13-5-8-20(28)22(29)26-14-17-9-11-19(12-10-17)21(24)25/h2-4,6-7,9-12,16,20,27H,5,8,13-15H2,1H3,(H3,24,25)(H,26,29)/t16-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | RXILOHGFTAPEST-UZLBHIALSA-N |
