PRD_000592
Summary
| Name: | D-leucyl-N-(3-chlorobenzyl)-L-prolinamide |
| Formula: | C18 H26 Cl N3 O2 |
| Formal charge: | 0 |
| Fomular weight: | 351.871 |
| Component type: | NON-POLYMER |
| Polymer sequences: | DLE, PRO, C2A |
| Non-polymer components: | |
| BIRD class: | Thrombin Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 10.04 | D-leucyl-N-(3-chlorobenzyl)-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-1-[(2R)-2-amino-4-methyl-pentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC(C)C)CCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2 |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cccc(c2)Cl)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)N1CCCC1C(=O)NCc2cccc(c2)Cl)N |
| InChI | InChI | 1.03 | InChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | FHVBVJXZKNCSLP-CVEARBPZSA-N |
