Chemical Components in the PDB

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F51 : Summary

Code

F51

One-letter code

X

Molecule name

2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid
OpenEye OEToolkits 2.0.6 3-methyl-2-(4-phenylphenyl)-1,7-naphthyridine-4-carboxylic acid

Formula

C22 H16 N2 O2

Formal charge

0

Molecular weight

340.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cc1nc(c(C)c(c1cc2)C(O)=O)c3ccc(cc3)c4ccccc4
SMILES CACTVS 3.385 Cc1c(nc2cnccc2c1C(O)=O)c3ccc(cc3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c2ccncc2nc1c3ccc(cc3)c4ccccc4)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1c(nc2cnccc2c1C(O)=O)c3ccc(cc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c2ccncc2nc1c3ccc(cc3)c4ccccc4)C(=O)O

IUPAC InChI

InChI=1S/C22H16N2O2/c1-14-20(22(25)26)18-11-12-23-13-19(18)24-21(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,26)

IUPAC InChI key

QTJZVPVLAFKPGP-UHFFFAOYSA-N
F51

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-27

Last modified at

2018-05-18

Status

Released

Obsoleted

Not Assigned