KHM
Summary
| Name: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid |
| Formula: | C20 H20 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 380.397 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (1~{R},2~{S})-2-[(7-oxidanyl-5-phenyl-pyrazolo[1,5-a]pyrimidin-3-yl)carbonylamino]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccccc1c4cc(O)n2c(c(cn2)C(NC3CCCCC3C(O)=O)=O)n4 |
| InChI | InChI | 1.03 | InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | PHGTYMRDHDEHLI-HIFRSBDPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2cnn3c(O)cc(nc23)c4ccccc4 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CCCC[CH]1NC(=O)c2cnn3c(O)cc(nc23)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)N[C@H]4CCCC[C@H]4C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)NC4CCCCC4C(=O)O)O |
