PXG

3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID

Created:	1999-10-07
Last modified:	2011-06-04

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10 entries where PXG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	12

2D diagram of PXG

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Chemical Component Summary
Name	3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID
Systematic Name (OpenEye OEToolkits)	3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]benzoic acid
Formula	C₁₅ H₁₇ N₂ O₇ P
Molecular Weight	368.278
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1cc(ccc1)NCc2c(cnc(c2O)C)COP(=O)(O)O
SMILES	CACTVS	3.341	Cc1ncc(CO[P](O)(O)=O)c(CNc2cccc(c2)C(O)=O)c1O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cccc(c2)C(=O)O)O
Canonical SMILES	CACTVS	3.341	Cc1ncc(CO[P](O)(O)=O)c(CNc2cccc(c2)C(O)=O)c1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cccc(c2)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C15H17N2O7P/c1-9-14(18)13(11(6-16-9)8-24-25(21,22)23)7-17-12-4-2-3-10(5-12)15(19)20/h2-6,17-18H,7-8H2,1H3,(H,19,20)(H2,21,22,23)
InChIKey	InChI	1.03	WSOQXCGRIUHULI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	194170

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