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M8Q : Summary

Code

M8Q

One-letter code

X

Molecule name

3-[3-(methylsulfonylaminomethyl)phenyl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[3-(methylsulfonylaminomethyl)phenyl]benzoic acid

Formula

C15 H15 N O4 S

Formal charge

0

Molecular weight

305.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)(=O)NCc1cccc(c1)c2cccc(c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)NCc1cccc(c1)c2cccc(c2)C(=O)O
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)NCc1cccc(c1)c2cccc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)NCc1cccc(c1)c2cccc(c2)C(=O)O

IUPAC InChI

InChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-4-2-5-12(8-11)13-6-3-7-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)

IUPAC InChI key

SPDMRDWNPIVNCJ-UHFFFAOYSA-N
M8Q

wwPDB Information

Atom count

36 (21 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