PRD_002146
Summary
| Name: | N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide |
| Formula: | C19 H23 Cl N4 O2 |
| Formal charge: | 0 |
| Fomular weight: | 374.865 |
| Component type: | NON-POLYMER |
| Polymer sequences: | 5M1, PRO, 00T |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide |
| OpenEye OEToolkits | 1.9.2 | (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(c1ccc(C)n1)(=O)N2C(CCC2)C(=O)NCc3c(ccc(Cl)c3)CN |
| InChI | InChI | 1.03 | InChI=1S/C19H23ClN4O2/c1-12-4-7-16(23-12)19(26)24-8-2-3-17(24)18(25)22-11-14-9-15(20)6-5-13(14)10-21/h4-7,9,17,23H,2-3,8,10-11,21H2,1H3,(H,22,25)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | BBKKBBGFERPRGT-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH]c(cc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN |
| SMILES | CACTVS | 3.385 | Cc1[nH]c(cc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1ccc([nH]1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CN)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1ccc([nH]1)C(=O)N2CCCC2C(=O)NCc3cc(ccc3CN)Cl |
