0JO

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

Created:	2012-01-24
Last modified:	2024-09-27

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39 entries where 0JO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	6

2D diagram of 0JO

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Chemical Component Summary
Name	2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
Systematic Name (OpenEye OEToolkits)	2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]prop-2-enoic acid
Formula	C₁₁ H₁₃ N₂ O₇ P
Molecular Weight	316.204
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C
SMILES	CACTVS	3.370	Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C(=O)O)O
Canonical SMILES	CACTVS	3.370	Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+
InChIKey	InChI	1.03	BHIGINKEEFZJGX-YIXHJXPBSA-N

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.