99Z

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

Created:	2011-07-07
Last modified:	2012-10-26

Find Related PDB Entry
1 entries where 99Z is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	17

2D diagram of 99Z

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-[[4-azanyl-5-(2-methylphenyl)carbonyl-1,3-thiazol-2-yl]amino]benzenesulfonamide
Formula	C₁₇ H₁₆ N₄ O₃ S₂
Molecular Weight	388.464
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	MVVLOKWZBCMJJG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	66553076
ChEMBL	CHEMBL2377814

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.