Chemical Components in the PDB

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21Z : Summary

Code

21Z

One-letter code

X

Molecule name

3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
OpenEye OEToolkits 1.7.2 3-[[4-azanyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide

Formula

C16 H14 N4 O3 S2

Formal charge

0

Molecular weight

374.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c3cc(Nc1nc(c(s1)C(=O)c2ccccc2)N)ccc3)N
SMILES CACTVS 3.370 Nc1nc(Nc2cccc(c2)[S](N)(=O)=O)sc1C(=O)c3ccccc3
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)C(=O)c2c(nc(s2)Nc3cccc(c3)S(=O)(=O)N)N
Canonical SMILES CACTVS 3.370 Nc1nc(Nc2cccc(c2)[S](N)(=O)=O)sc1C(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)C(=O)c2c(nc(s2)Nc3cccc(c3)S(=O)(=O)N)N

IUPAC InChI

InChI=1S/C16H14N4O3S2/c17-15-14(13(21)10-5-2-1-3-6-10)24-16(20-15)19-11-7-4-8-12(9-11)25(18,22)23/h1-9H,17H2,(H,19,20)(H2,18,22,23)

IUPAC InChI key

HEKMYKTWCKGDFA-UHFFFAOYSA-N
21Z

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-25

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned