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Summary Geometry Related PDB entries

PFE

Summary

Name:	{4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]-THIAZOL-2-YL}-METHANOL
Formula:	C22 H22 N4 O3 S
Formal charge:	0
Formula weight:	422.5 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol
OpenEye OEToolkits	1.5.0	[4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OCc4nc(c3cc(Nc2ncnc1c2cc(OCC)c(OCC)c1)ccc3)cs4
SMILES_CANONICAL	CACTVS	3.341	CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC
SMILES	CACTVS	3.341	CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOc1cc2c(cc1OCC)ncnc2Nc3cccc(c3)c4csc(n4)CO
SMILES	OpenEye OEToolkits	1.5.0	CCOc1cc2c(cc1OCC)ncnc2Nc3cccc(c3)c4csc(n4)CO
InChI	InChI	1.03	InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
InChIKey	InChI	1.03	ZJESXGUODSBHSK-UHFFFAOYSA-N

218853

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