9NJ
Summary
| Name: | trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid |
| Formula: | C29 H35 F N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 538.61 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 4-[[(2~{S})-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoranyl-benzimidazol-1-yl]ethanoyl]amino]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n3c5c(n(C(C(=O)NC1CCC(CC1)C(O)=O)C2CCCCC2)c3c4ccc(OC)nc4OC)ccc(c5)F |
| InChI | InChI | 1.03 | InChI=1S/C29H35FN4O5/c1-38-24-15-13-21(28(33-24)39-2)26-32-22-16-19(30)10-14-23(22)34(26)25(17-6-4-3-5-7-17)27(35)31-20-11-8-18(9-12-20)29(36)37/h10,13-18,20,25H,3-9,11-12H2,1-2H3,(H,31,35)(H,36,37)/t18-,20-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | JHVYRIYZUSZRSR-KHOMTPLRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(c(OC)n1)c2nc3cc(F)ccc3n2[C@@H](C4CCCCC4)C(=O)N[C@H]5CC[C@@H](CC5)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(c(OC)n1)c2nc3cc(F)ccc3n2[CH](C4CCCCC4)C(=O)N[CH]5CC[CH](CC5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(c(n1)OC)c2nc3cc(ccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC5)C(=O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(c(n1)OC)c2nc3cc(ccc3n2C(C4CCCCC4)C(=O)NC5CCC(CC5)C(=O)O)F |
