Chemical Components in the PDB

pdbe.org/chem
spacer

C9J : Summary

Code

C9J

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one
OpenEye OEToolkits 2.0.6 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

Formal charge

0

Molecular weight

337.308 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

VGLQAFZICPSJRO-UHFFFAOYSA-N
C9J

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-20

Last modified at

2017-12-29

Status

Released

Obsoleted

Not Assigned