Chemical Components in the PDB

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4MB : Summary

Code

4MB

One-letter code

X

Molecule name

4-[(METHYLSULFONYL)AMINO]BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(methylsulfonyl)amino]benzoic acid
OpenEye OEToolkits 1.5.0 4-(methylsulfonylamino)benzoic acid

Formula

C8 H9 N O4 S

Formal charge

0

Molecular weight

215.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Nc1ccc(cc1)C(=O)O)C
SMILES CACTVS 3.341 C[S](=O)(=O)Nc1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)Nc1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.341 C[S](=O)(=O)Nc1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)Nc1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)

IUPAC InChI key

SROHFTOYGFCJAF-UHFFFAOYSA-N
4MB

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned