5VC
Summary
| Name: | 4-(3-chloranyl-2-fluoranyl-phenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid |
| Synonyms: | MK-5108 |
| Formula: | C22 H21 Cl F N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 461.937 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 4-(3-chloranyl-2-fluoranyl-phenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22- |
| InChIKey | InChI | 1.03 | LCVIRAZGMYMNNT-VVONHTQRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@]1(CC[C@@H](CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3 |
| SMILES | CACTVS | 3.385 | OC(=O)[C]1(CC[CH](CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc(nc(c1)Nc2nccs2)CC3(CCC(CC3)Oc4cccc(c4F)Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc(nc(c1)Nc2nccs2)CC3(CCC(CC3)Oc4cccc(c4F)Cl)C(=O)O |
