PRD_000610
Summary
| Name: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide |
| Synonyms: | (2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlorophenyl)methyl)pyrrolidine-2-carboxamide |
| Formula: | C21 H30 Cl N3 O2 |
| Formal charge: | 0 |
| Fomular weight: | 391.935 |
| Component type: | peptide-like |
| Polymer sequences: | ZAL, PRO, C2A |
| Non-polymer components: | |
| BIRD class: | Thrombin Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 12.01 | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-1-[(2R)-2-azanyl-3-cyclohexyl-propanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(N)CC2CCCCC2)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3 |
| SMILES | CACTVS | 3.370 | N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N |
| InChI | InChI | 1.03 | InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | JGFCNVHEEMBVJG-MOPGFXCFSA-N |
