Chemical Components in the PDB

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ZSC : Summary

Code

ZSC

One-letter code

X

Molecule name

5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
OpenEye OEToolkits 1.7.6 5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid

Formula

C10 H11 N O6 S

Formal charge

0

Molecular weight

273.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(c1cc(cc(c1)C(=O)O)C(=O)O)C)C
SMILES CACTVS 3.370 CN(c1cc(cc(c1)C(O)=O)C(O)=O)[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CN(c1cc(cc(c1)C(=O)O)C(=O)O)S(=O)(=O)C
Canonical SMILES CACTVS 3.370 CN(c1cc(cc(c1)C(O)=O)C(O)=O)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(c1cc(cc(c1)C(=O)O)C(=O)O)S(=O)(=O)C

IUPAC InChI

InChI=1S/C10H11NO6S/c1-11(18(2,16)17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)

IUPAC InChI key

AQLCCKNBQHJPIB-UHFFFAOYSA-N
ZSC

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-08

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned