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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8 entries where PVE is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	1
Atom Count	45
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	11

2D diagram of PVE

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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
Formula	C₁₇ H₁₈ N₃ O₇
Molecular Weight	376.341
Type	NON-POLYMER

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	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
PubChem	49867540

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