Chemical Components in the PDB

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2JQ : Summary

Code

2JQ

One-letter code

X

Molecule name

2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
OpenEye OEToolkits 1.7.6 2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid

Formula

C15 H11 F3 N2 O3

Formal charge

0

Molecular weight

324.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nc(ccc1)C)c2ccc(cc2C(=O)O)C(F)(F)F
SMILES CACTVS 3.385 Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(n1)NC(=O)c2ccc(cc2C(=O)O)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(n1)NC(=O)c2ccc(cc2C(=O)O)C(F)(F)F

IUPAC InChI

InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)

IUPAC InChI key

JWCUSQCZMQIBMR-UHFFFAOYSA-N
2JQ

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-06

Last modified at

2014-01-17

Status

Released

Obsoleted

Not Assigned