Chemical Components in the PDB

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JBF : Summary

Code

JBF

One-letter code

X

Molecule name

3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

Formula

C15 H9 F N2 O3

Formal charge

0

Molecular weight

284.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)O)F

IUPAC InChI

InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)

IUPAC InChI key

OOUGLTULBSNHNF-UHFFFAOYSA-N
JBF

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-12

Last modified at

2022-01-14

Status

Released

Obsoleted

Not Assigned