X44

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

Created:	2011-02-25
Last modified:	2012-10-26

Find Related PDB Entry
1 entries where X44 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	44
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	17

2D diagram of X44

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-[[4-azanyl-5-(4-sulfamoylphenyl)carbonyl-1,3-thiazol-2-yl]amino]benzenesulfonamide
Formula	C₁₆ H₁₅ N₅ O₅ S₃
Molecular Weight	453.516
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1ccc(cc1)C(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
SMILES	CACTVS	3.370	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccc(cc3)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)S(=O)(=O)N
Canonical SMILES	CACTVS	3.370	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccc(cc3)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C16H15N5O5S3/c17-15-14(13(22)9-1-5-11(6-2-9)28(18,23)24)27-16(21-15)20-10-3-7-12(8-4-10)29(19,25)26/h1-8H,17H2,(H,20,21)(H2,18,23,24)(H2,19,25,26)
InChIKey	InChI	1.03	AIINAKYQKGXDFN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	66553048
ChEMBL	CHEMBL2377821

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.