X6B

4-amino-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide

Created:	2011-03-29
Last modified:	2012-10-26

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1 entries where X6B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	17

2D diagram of X6B

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Chemical Component Summary
Name	4-amino-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)	4-azanyl-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
Formula	C₁₆ H₁₄ F N₅ O₃ S₂
Molecular Weight	407.442
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)NC(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
SMILES	CACTVS	3.370	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3cccc(F)c3
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)F)NC(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N
Canonical SMILES	CACTVS	3.370	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3cccc(F)c3
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)F)NC(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N
InChI	InChI	1.03	InChI=1S/C16H14FN5O3S2/c17-9-2-1-3-11(8-9)20-15(23)13-14(18)22-16(26-13)21-10-4-6-12(7-5-10)27(19,24)25/h1-8H,18H2,(H,20,23)(H,21,22)(H2,19,24,25)
InChIKey	InChI	1.03	UERTXDNWFMBKLO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	66553057

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.