Chemical Components in the PDB

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4J8 : Summary

Code

4J8

One-letter code

X

Molecule name

4-methylbenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methylbenzenesulfonamide
OpenEye OEToolkits 1.9.2 4-methylbenzenesulfonamide

Formula

C7 H9 N O2 S

Formal charge

0

Molecular weight

171.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(S(=O)(=O)N)cc1)C
SMILES CACTVS 3.385 Cc1ccc(cc1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1)S(=O)(=O)N

IUPAC InChI

InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

IUPAC InChI key

LMYRWZFENFIFIT-UHFFFAOYSA-N
4J8

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-23

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned