YBD
Summary
| Name: | ~{N}-[(1~{R})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide |
| Formula: | C17 H16 Cl F N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 394.851 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H16ClFN4O2S/c18-11-2-1-9(5-12(11)19)13-3-4-14(22-13)16(25)23-15(6-20)17-21-7-10(8-24)26-17/h1-5,7,15,22,24H,6,8,20H2,(H,23,25)/t15-/m1/s1 |
| InChIKey | InChI | 1.03 | BCGYPAUBMXRDJQ-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@@H](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)c2)c3sc(CO)cn3 |
| SMILES | CACTVS | 3.385 | NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)c2)c3sc(CO)cn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1c2ccc([nH]2)C(=O)N[C@H](CN)c3ncc(s3)CO)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1c2ccc([nH]2)C(=O)NC(CN)c3ncc(s3)CO)F)Cl |
