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OMN : Summary

Code

OMN

One-letter code

X

Molecule name

4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-FLUOROPHENYL)-1-METHYL-5-TRIFLUOROMETHYL-PYRAZOL

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
OpenEye OEToolkits 1.5.0 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluoro-benzoic acid

Formula

C12 H6 Br Cl F4 N2 O2

Formal charge

0

Molecular weight

401.539 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1c(nn(c1C(F)(F)F)C)c2cc(C(=O)O)c(Cl)cc2F
SMILES CACTVS 3.341 Cn1nc(c(Br)c1C(F)(F)F)c2cc(C(O)=O)c(Cl)cc2F
SMILES OpenEye OEToolkits 1.5.0 Cn1c(c(c(n1)c2cc(c(cc2F)Cl)C(=O)O)Br)C(F)(F)F
Canonical SMILES CACTVS 3.341 Cn1nc(c(Br)c1C(F)(F)F)c2cc(C(O)=O)c(Cl)cc2F
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1c(c(c(n1)c2cc(c(cc2F)Cl)C(=O)O)Br)C(F)(F)F

IUPAC InChI

InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)

IUPAC InChI key

YNMHKERYELPEEF-UHFFFAOYSA-N
OMN

wwPDB Information

Atom count

28 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned