PVE
(1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM
Created: | 2008-10-14 |
Last modified: | 2024-09-27 |
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Chemical Details | |
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Formal Charge | 1 |
Atom Count | 45 |
Chiral Atom Count | 1 |
Bond Count | 47 |
Aromatic Bond Count | 11 |
Chemical Component Summary | |
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Name | (1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM |
Systematic Name (OpenEye OEToolkits) | (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 |
Formula | C17 H18 N3 O7 |
Molecular Weight | 376.341 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)CCC(=O)Nc1cc3c([n+]2c1NCCC2C(=O)O)cc(O)c(O)c3 |
SMILES | CACTVS | 3.341 | OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[CH](CCNc13)C(O)=O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCCC3C(=O)O)O)O |
Canonical SMILES | CACTVS | 3.341 | OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[C@@H](CCNc13)C(O)=O |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCC[C@H]3C(=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 |
Related Resource References
Resource Name | Reference |
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PubChem | 49867540 |