Chemical Components in the PDB

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MB7 : Summary

Code

MB7

One-letter code

X

Molecule name

5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
OpenEye OEToolkits 1.7.6 1-(4-methylphenyl)sulfonyl-3-(6-sulfamoylpyridin-3-yl)urea

Formula

C13 H14 N4 O5 S2

Formal charge

0

Molecular weight

370.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(cc1)C)cc2)N
SMILES CACTVS 3.370 Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(nc2)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccc(nc2)S(=O)(=O)N
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(nc2)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccc(nc2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C13H14N4O5S2/c1-9-2-5-11(6-3-9)24(21,22)17-13(18)16-10-4-7-12(15-8-10)23(14,19)20/h2-8H,1H3,(H2,14,19,20)(H2,16,17,18)

IUPAC InChI key

PBRJWJGMKVRIRK-UHFFFAOYSA-N
MB7

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-23

Last modified at

2014-06-20

Status

Released

Obsoleted

Not Assigned