Chemical Components in the PDB

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BKW : Summary

Code

BKW

One-letter code

X

Molecule name

2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid

Formula

C21 H18 O5 S

Formal charge

0

Molecular weight

382.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(O)=O
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3CC(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3CC(=O)O

IUPAC InChI

InChI=1S/C21H18O5S/c1-26-18-10-6-15(7-11-18)16-8-12-19(13-9-16)27(24,25)20-5-3-2-4-17(20)14-21(22)23/h2-13H,14H2,1H3,(H,22,23)

IUPAC InChI key

FIPYOKGRSDJCAR-UHFFFAOYSA-N
BKW

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-10

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned