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Summary Geometry Related PDB entries

UPO

Summary

Name:	4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
Formula:	C22 H24 N4 O3
Formal charge:	0
Formula weight:	392.451 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H24N4O3/c1-27-17-6-4-5-15(9-17)18-12-21(25-22(23)24-18)26-8-7-14-10-19(28-2)20(29-3)11-16(14)13-26/h4-6,9-12H,7-8,13H2,1-3H3,(H2,23,24,25)
InChIKey	InChI	1.06	NPOWEYVUOJZLJJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)c2cc(nc(N)n2)N3CCc4cc(OC)c(OC)cc4C3
SMILES	CACTVS	3.385	COc1cccc(c1)c2cc(nc(N)n2)N3CCc4cc(OC)c(OC)cc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cccc(c1)c2cc(nc(n2)N)N3CCc4cc(c(cc4C3)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cccc(c1)c2cc(nc(n2)N)N3CCc4cc(c(cc4C3)OC)OC

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