Chemical Components in the PDB

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U4J : Summary

Code

U4J

One-letter code

X

Molecule name

3-(4-methoxyphenyl)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(4-methoxyphenyl)benzoic acid

Formula

C14 H12 O3

Formal charge

0

Molecular weight

228.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)c2cccc(c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2cccc(c2)C(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2cccc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2cccc(c2)C(=O)O

IUPAC InChI

InChI=1S/C14H12O3/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)

IUPAC InChI key

VWDMBLJBLIUXFS-UHFFFAOYSA-N
U4J

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-27

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned