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

Formal Charge1
Atom Count45
Chiral Atom Count1
Bond Count47
Aromatic Bond Count11
2D diagram of PVE

Chemical Component Summary

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
FormulaC17 H18 N3 O7
Molecular Weight376.341
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)CCC(=O)Nc1cc3c([n+]2c1NCCC2C(=O)O)cc(O)c(O)c3
SMILESCACTVS3.341OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[CH](CCNc13)C(O)=O
SMILESOpenEye OEToolkits1.5.0c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCCC3C(=O)O)O)O
Canonical SMILESCACTVS3.341 OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[C@@H](CCNc13)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCC[C@H]3C(=O)O)O)O
InChIInChI1.03 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
InChIKeyInChI1.03 PKIXPGNFUHEBHN-JTQLQIEISA-O

Related Resource References

Resource NameReference
PubChem 49867540