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Summary Geometry Related PDB entries

TJF

Summary

Name:	4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile
Formula:	C21 H21 N7 O2 S
Formal charge:	0
Formula weight:	435.502 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile
OpenEye OEToolkits	1.7.6	4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[(3-morpholin-4-ylcarbonylphenyl)amino]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCOCC1)c2cc(ccc2)Nc3ncc(C#N)c(n3)c4sc(nc4C)NC
InChI	InChI	1.03	InChI=1S/C21H21N7O2S/c1-13-18(31-21(23-2)25-13)17-15(11-22)12-24-20(27-17)26-16-5-3-4-14(10-16)19(29)28-6-8-30-9-7-28/h3-5,10,12H,6-9H2,1-2H3,(H,23,25)(H,24,26,27)
InChIKey	InChI	1.03	UFUGKBGESCNADR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)C(=O)N4CCOCC4)ncc2C#N
SMILES	CACTVS	3.370	CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)C(=O)N4CCOCC4)ncc2C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O)N4CCOCC4)C#N
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O)N4CCOCC4)C#N

220113

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