8OY
Summary
| Name: | 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid |
| Formula: | C26 H27 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 429.511 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid |
| OpenEye OEToolkits | 2.0.6 | 4-[[6-(cyclohexylmethyl)pyridin-2-yl]carbonylamino]-3-phenylazanyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1c(cc(cc1)C(O)=O)Nc2ccccc2)c4nc(CC3CCCCC3)ccc4 |
| InChI | InChI | 1.03 | InChI=1S/C26H27N3O3/c30-25(23-13-7-12-21(28-23)16-18-8-3-1-4-9-18)29-22-15-14-19(26(31)32)17-24(22)27-20-10-5-2-6-11-20/h2,5-7,10-15,17-18,27H,1,3-4,8-9,16H2,(H,29,30)(H,31,32) |
| InChIKey | InChI | 1.03 | PIPBPJWDZSBLMQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccccc4)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccccc4)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O |
