C9J

2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one

Created:	2017-09-20
Last modified:	2018-01-03

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1 entries where C9J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	17

2D diagram of C9J

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Chemical Component Summary
Name	2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one
Systematic Name (OpenEye OEToolkits)	2-[1-(3-fluoranyl-4-oxidanyl-phenyl)-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8-one
Formula	C₁₇ H₁₂ F N₅ O₂
Molecular Weight	337.308
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c1c(C(N(C)C=C1)=O)nc(c2)c3cn(nn3)c4ccc(c(c4)F)O
SMILES	CACTVS	3.385	CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4
SMILES	OpenEye OEToolkits	2.0.6	CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(c(c4)F)O
Canonical SMILES	CACTVS	3.385	CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4
Canonical SMILES	OpenEye OEToolkits	2.0.6	CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(c(c4)F)O
InChI	InChI	1.03	InChI=1S/C17H12FN5O2/c1-22-7-6-10-2-4-13(19-16(10)17(22)25)14-9-23(21-20-14)11-3-5-15(24)12(18)8-11/h2-9,24H,1H3
InChIKey	InChI	1.03	VGLQAFZICPSJRO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4160035
PubChem	131953495
ChEMBL	CHEMBL4160035

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.