Chemical Components in the PDB

pdbe.org/chem
spacer

NFL : Summary

Code

NFL

One-letter code

X

Molecule name

2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID

Synonyms

2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
OpenEye OEToolkits 1.5.0 2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid

Formula

C13 H9 F3 N2 O2

Formal charge

0

Molecular weight

282.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cc(ccc1)Nc2ncccc2C(=O)O
SMILES CACTVS 3.341 OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F
Canonical SMILES CACTVS 3.341 OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F

IUPAC InChI

InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

IUPAC InChI key

JZFPYUNJRRFVQU-UHFFFAOYSA-N
NFL

wwPDB Information

Atom count

29 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-05-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned