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Summary Geometry Related PDB entries

T9N

Summary

Name:	2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
Formula:	C16 H14 N6 O S
Formal charge:	0
Formula weight:	338.387 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
OpenEye OEToolkits	1.9.2	2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c(nc(nc1)Nc2cccc(O)c2)c3sc(nc3C)NC
InChI	InChI	1.03	InChI=1S/C16H14N6OS/c1-9-14(24-16(18-2)20-9)13-10(7-17)8-19-15(22-13)21-11-4-3-5-12(23)6-11/h3-6,8,23H,1-2H3,(H,18,20)(H,19,21,22)
InChIKey	InChI	1.03	NYRVLHGVDPPWJS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1sc(c(C)n1)c2nc(Nc3cccc(O)c3)ncc2C#N
SMILES	CACTVS	3.385	CNc1sc(c(C)n1)c2nc(Nc3cccc(O)c3)ncc2C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)O)C#N
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)O)C#N

221716

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