AHQ
Summary
| Name: | (2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid |
| Formula: | C14 H14 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 338.27 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[5,4-f]quinoline-2,7,9-tricarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C3Nc1c(c(O)c(O)c2c1C(C(=O)O)CC(C(=O)O)N2)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@H]1C[C@@H](C(O)=O)c2c(N1)c(O)c(O)c3C[C@H](Nc23)C(O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)[CH]1C[CH](C(O)=O)c2c(N1)c(O)c(O)c3C[CH](Nc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1c2c(c3c(c(c2O)O)N[C@H](C[C@H]3C(=O)O)C(=O)O)N[C@@H]1C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1c2c(c3c(c(c2O)O)NC(CC3C(=O)O)C(=O)O)NC1C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H14N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h3,5-6,15-18H,1-2H2,(H,19,20)(H,21,22)(H,23,24)/t3-,5-,6+/m1/s1 |
| InChIKey | InChI | 1.03 | AEQJGIAJKMGQCZ-PUFIMZNGSA-N |
