Chemical Components in the PDB

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VAJ : Summary

Code

VAJ

One-letter code

X

Molecule name

[1,1'-biphenyl]-3,4'-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [1,1'-biphenyl]-3,4'-dicarboxylic acid
OpenEye OEToolkits 2.0.7 3-(4-carboxyphenyl)benzoic acid

Formula

C14 H10 O4

Formal charge

0

Molecular weight

242.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(ccc(c1cc(ccc1)C(=O)O)cc2)C(O)=O
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)c2cccc(c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(=O)O)c2ccc(cc2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)c2cccc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(=O)O)c2ccc(cc2)C(=O)O

IUPAC InChI

InChI=1S/C14H10O4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H,15,16)(H,17,18)

IUPAC InChI key

GSYIVQLTSZFJRV-UHFFFAOYSA-N
VAJ

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-22

Last modified at

2021-11-26

Status

Released

Obsoleted

Not Assigned