PVE
Summary
| Name: | (1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM |
| Formula: | C17 H18 N3 O7 |
| Formal charge: | 1 |
| Formula weight: | 376.341 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S)-1-carboxy-5-[(3-carboxypropanoyl)amino]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium |
| OpenEye OEToolkits | 1.5.0 | (1S)-8,9-dihydroxy-5-[(4-hydroxy-4-oxo-butanoyl)amino]-1,2,3,4-tetrahydropyrimido[3,2-a]quinolin-11-ium-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCC(=O)Nc1cc3c([n+]2c1NCCC2C(=O)O)cc(O)c(O)c3 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[C@@H](CCNc13)C(O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[CH](CCNc13)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCC[C@H]3C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCCC3C(=O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H17N3O7/c21-12-6-8-5-9(19-14(23)1-2-15(24)25)16-18-4-3-10(17(26)27)20(16)11(8)7-13(12)22/h5-7,10H,1-4H2,(H5,18,19,21,22,23,24,25,26,27)/p+1/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | PKIXPGNFUHEBHN-JTQLQIEISA-O |
