Chemical Components in the PDB

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QTA : Summary

Code

QTA

One-letter code

X

Molecule name

3-(phenylsulfonyl)benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(phenylsulfonyl)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 3-(phenylsulfonyl)benzenesulfonamide

Formula

C12 H11 N O4 S2

Formal charge

0

Molecular weight

297.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(S(N)(=O)=O)ccc1)S(c2ccccc2)(=O)=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)S(=O)(=O)c2cccc(c2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)S(=O)(=O)c2cccc(c2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C12H11NO4S2/c13-19(16,17)12-8-4-7-11(9-12)18(14,15)10-5-2-1-3-6-10/h1-9H,(H2,13,16,17)

IUPAC InChI key

XYMATFXFXPYYNY-UHFFFAOYSA-N
QTA

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-18

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned