AN7

(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid

Created:	2010-02-27
Last modified:	2011-06-04

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3 entries where AN7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	6

2D diagram of AN7

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Chemical Component Summary
Name	(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid
Systematic Name (OpenEye OEToolkits)	(E)-4-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]-2-oxo-but-3-enoic acid
Formula	C₁₁ H₁₂ N O₈ P
Molecular Weight	317.189
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(=O)\C=C\c1c(cnc(c1O)C)COP(=O)(O)O
SMILES	CACTVS	3.370	Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)C(O)=O)c1O
SMILES	OpenEye OEToolkits	1.7.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=O)C(=O)O)O
Canonical SMILES	CACTVS	3.370	Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(=O)C(O)=O)c1O
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C11H12NO8P/c1-6-10(14)8(2-3-9(13)11(15)16)7(4-12-6)5-20-21(17,18)19/h2-4,14H,5H2,1H3,(H,15,16)(H2,17,18,19)/b3-2+
InChIKey	InChI	1.03	FYMYHYJKCICXRI-NSCUHMNNSA-N

Related Resource References

Resource Name	Reference
PubChem	49866634

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.