2VJ
Summary
| Name: | 2-[(2-{(1S,2S)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohexyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1H-imidazole-5-carboxylic acid |
| Formula: | C24 H25 Cl2 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 534.458 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(2-{(1S,2S)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohexyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1H-imidazole-5-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]sulfanyl-1H-imidazole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1Cl)CNC(=O)C4CCCCC4c3nc(Sc2ncc(C(=O)O)n2)cc(n3)CC |
| InChI | InChI | 1.03 | InChI=1S/C24H25Cl2N5O3S/c1-2-14-10-20(35-24-28-12-19(30-24)23(33)34)31-21(29-14)15-5-3-4-6-16(15)22(32)27-11-13-7-8-17(25)18(26)9-13/h7-10,12,15-16H,2-6,11H2,1H3,(H,27,32)(H,28,30)(H,33,34)/t15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | WDSSLFWZPVPKKI-HOTGVXAUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCc1cc(Sc2[nH]c(cn2)C(O)=O)nc(n1)[C@H]3CCCC[C@@H]3C(=O)NCc4ccc(Cl)c(Cl)c4 |
| SMILES | CACTVS | 3.370 | CCc1cc(Sc2[nH]c(cn2)C(O)=O)nc(n1)[CH]3CCCC[CH]3C(=O)NCc4ccc(Cl)c(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCc1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3ccc(c(c3)Cl)Cl)Sc4[nH]c(cn4)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCc1cc(nc(n1)C2CCCCC2C(=O)NCc3ccc(c(c3)Cl)Cl)Sc4[nH]c(cn4)C(=O)O |
