Chemical Components in the PDB

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VM7 : Summary

Code

VM7

One-letter code

X

Molecule name

3-(3-methylsulfonylphenyl)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(3-methylsulfonylphenyl)benzoic acid

Formula

C14 H12 O4 S

Formal charge

0

Molecular weight

276.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1cccc(c1)c2cccc(c2)C(=O)O
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1cccc(c1)c2cccc(c2)C(=O)O

IUPAC InChI

InChI=1S/C14H12O4S/c1-19(17,18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)

IUPAC InChI key

CRFKLEDBWMGUED-UHFFFAOYSA-N
VM7

wwPDB Information

Atom count

31 (19 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