Chemical Components in the PDB

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JEC : Summary

Code

JEC

One-letter code

X

Molecule name

4-[2-[1-(4-bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[2-[1-(4-bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid

Formula

C25 H21 Br N2 O3

Formal charge

0

Molecular weight

477.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCCOc1ccccc1c2cc(n(n2)c3ccc(Br)cc3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(nn2c3ccc(cc3)Br)c4ccccc4OCCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCOc1ccccc1c2cc(n(n2)c3ccc(Br)cc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(nn2c3ccc(cc3)Br)c4ccccc4OCCCC(=O)O

IUPAC InChI

InChI=1S/C25H21BrN2O3/c26-19-12-14-20(15-13-19)28-23(18-7-2-1-3-8-18)17-22(27-28)21-9-4-5-10-24(21)31-16-6-11-25(29)30/h1-5,7-10,12-15,17H,6,11,16H2,(H,29,30)

IUPAC InChI key

WXZVIQMWLYGTHW-UHFFFAOYSA-N
JEC

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-26

Last modified at

2022-05-20

Status

Released

Obsoleted

Not Assigned