Chemical Components in the PDB

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99Z : Summary

Code

99Z

One-letter code

X

Molecule name

4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
OpenEye OEToolkits 1.7.2 4-[[4-azanyl-5-(2-methylphenyl)carbonyl-1,3-thiazol-2-yl]amino]benzenesulfonamide

Formula

C17 H16 N4 O3 S2

Formal charge

0

Molecular weight

388.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)c2ccccc2C)N)cc3
SMILES CACTVS 3.370 Cc1ccccc1C(=O)c2sc(Nc3ccc(cc3)[S](N)(=O)=O)nc2N
SMILES OpenEye OEToolkits 1.7.2 Cc1ccccc1C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N
Canonical SMILES CACTVS 3.370 Cc1ccccc1C(=O)c2sc(Nc3ccc(cc3)[S](N)(=O)=O)nc2N
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccccc1C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N

IUPAC InChI

InChI=1S/C17H16N4O3S2/c1-10-4-2-3-5-13(10)14(22)15-16(18)21-17(25-15)20-11-6-8-12(9-7-11)26(19,23)24/h2-9H,18H2,1H3,(H,20,21)(H2,19,23,24)

IUPAC InChI key

MVVLOKWZBCMJJG-UHFFFAOYSA-N
99Z

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-07

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned