RJP
Summary
| Name: | (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid |
| Formula: | C16 H17 N O6 |
| Formal charge: | 0 |
| Formula weight: | 319.309 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (1R,5R)-1,5-dihydroxy-4-oxo-3-(3-oxo-3-phenylazanyl-propyl)cyclohex-2-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1(O)C=C(C(=O)C(O)C1)CCC(=O)Nc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H]1C[C@@](O)(C=C(CCC(=O)Nc2ccccc2)C1=O)C(O)=O |
| SMILES | CACTVS | 3.370 | O[CH]1C[C](O)(C=C(CCC(=O)Nc2ccccc2)C1=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)NC(=O)CCC2=C[C@](C[C@H](C2=O)O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)NC(=O)CCC2=CC(CC(C2=O)O)(C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H17NO6/c18-12-9-16(23,15(21)22)8-10(14(12)20)6-7-13(19)17-11-4-2-1-3-5-11/h1-5,8,12,18,23H,6-7,9H2,(H,17,19)(H,21,22)/t12-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | LCRSMARNUPCDAZ-WBMJQRKESA-N |
