Chemical Components in the PDB

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6LU : Summary

Code

6LU

One-letter code

X

Molecule name

4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.4 1-(3,5-dimethylphenyl)-3-(4-sulfamoylphenyl)urea

Formula

C15 H17 N3 O3 S

Formal charge

0

Molecular weight

319.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(cc(c1)C)NC(=O)Nc2ccc(S(=O)(=O)N)cc2
SMILES CACTVS 3.385 Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1
SMILES OpenEye OEToolkits 2.0.4 Cc1cc(cc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cc(cc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N)C

IUPAC InChI

InChI=1S/C15H17N3O3S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)

IUPAC InChI key

SPEYBQKWONGMOH-UHFFFAOYSA-N
6LU

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-03

Last modified at

2017-04-28

Status

Released

Obsoleted

Not Assigned