OJQ

[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl-(3-oxidanyl-1,2-oxazol-4-yl)azanium

Created:	2020-03-16
Last modified:	2020-04-01

Find Related PDB Entry
2 entries where OJQ is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	1
Atom Count	37
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	11

2D diagram of OJQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl-(3-oxidanyl-1,2-oxazol-4-yl)azanium
Systematic Name (OpenEye OEToolkits)	[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl-(3-oxidanyl-1,2-oxazol-4-yl)azanium
Formula	C₁₁ H₁₅ N₃ O₇ P
Molecular Weight	332.226
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C[NH2+]c2conc2O)c1O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C[NH2+]c2conc2O)O
Canonical SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C[NH2+]c2conc2O)c1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C[NH2+]c2conc2O)O
InChI	InChI	1.03	InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)/p+1
InChIKey	InChI	1.03	PXWFNGNWQUPGPJ-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	146014954

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.