8ZP
Summary
| Name: | (1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid |
| Formula: | C21 H21 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 379.409 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (1~{R},2~{S})-2-[(4-oxidanyl-2-phenyl-pyrrolo[1,2-a]pyrimidin-8-yl)carbonylamino]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccccc1c4cc(O)n2c(c(cc2)C(NC3CCCCC3C(O)=O)=O)n4 |
| InChI | InChI | 1.03 | InChI=1S/C21H21N3O4/c25-18-12-17(13-6-2-1-3-7-13)22-19-15(10-11-24(18)19)20(26)23-16-9-5-4-8-14(16)21(27)28/h1-3,6-7,10-12,14,16,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t14-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | MWJZGDMHPDPJGC-ZBFHGGJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2ccn3c(O)cc(nc23)c4ccccc4 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccn3c(O)cc(nc23)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2cc(n3ccc(c3n2)C(=O)N[C@H]4CCCC[C@H]4C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2cc(n3ccc(c3n2)C(=O)NC4CCCCC4C(=O)O)O |
