Chemical Components in the PDB

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1FL : Summary

Code

1FL

One-letter code

X

Molecule name

5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID

Synonyms

Diflunisal

Systematic names

ProgramVersionName
ACDLabs 10.04 2',4'-difluoro-4-hydroxybiphenyl-3-carboxylic acid
OpenEye OEToolkits 1.5.0 5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid

Formula

C13 H8 F2 O3

Formal charge

0

Molecular weight

250.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1cc(ccc1O)c2ccc(F)cc2F
SMILES CACTVS 3.341 OC(=O)c1cc(ccc1O)c2ccc(F)cc2F
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1cc(ccc1O)c2ccc(F)cc2F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O

IUPAC InChI

InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

IUPAC InChI key

HUPFGZXOMWLGNK-UHFFFAOYSA-N
1FL

wwPDB Information

Atom count

26 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-26

Last modified at

2013-07-29

Status

Released

Obsoleted

Not Assigned