X46

[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone

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

Find Related PDB Entry
1 entries where X46 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	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	17

2D diagram of X46

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone
Systematic Name (OpenEye OEToolkits)	(4-azanyl-2-phenylazanyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone
Formula	C₁₇ H₁₅ N₃ O₂ S
Molecular Weight	325.385
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1sc(nc1N)Nc2ccccc2)c3cccc(OC)c3
SMILES	CACTVS	3.370	COc1cccc(c1)C(=O)c2sc(Nc3ccccc3)nc2N
SMILES	OpenEye OEToolkits	1.7.0	COc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccccc3)N
Canonical SMILES	CACTVS	3.370	COc1cccc(c1)C(=O)c2sc(Nc3ccccc3)nc2N
Canonical SMILES	OpenEye OEToolkits	1.7.0	COc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccccc3)N
InChI	InChI	1.03	InChI=1S/C17H15N3O2S/c1-22-13-9-5-6-11(10-13)14(21)15-16(18)20-17(23-15)19-12-7-3-2-4-8-12/h2-10H,18H2,1H3,(H,19,20)
InChIKey	InChI	1.03	LXKAYWZVBXYTGU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	44250180
ChEMBL	CHEMBL565033

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.