PRD_000591
Summary
| Name: | 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide |
| Formula: | C16 H22 Cl N3 O2 |
| Formal charge: | 0 |
| Fomular weight: | 323.818 |
| Component type: | peptide-like |
| Polymer sequences: | DBB, PRO, C2A |
| Non-polymer components: | |
| BIRD class: | Thrombin Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-[(2R)-2-azanylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | OTYYXGRJXJFTCD-KGLIPLIRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2 |
| SMILES | CACTVS | 3.370 | CC[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cccc(c2)Cl)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C(=O)N1CCCC1C(=O)NCc2cccc(c2)Cl)N |
