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Summary Geometry Related PDB entries

9HJ

Summary

Name:	6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine
Formula:	C20 H31 N5 O2
Formal charge:	0
Formula weight:	373.492 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine
OpenEye OEToolkits	2.0.6	6,7-dimethoxy-~{N}2-methyl-~{N}4-(1-methylpiperidin-4-yl)-~{N}2-propyl-quinazoline-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(C)CC3)N(C)CCC
InChI	InChI	1.03	InChI=1S/C20H31N5O2/c1-6-9-25(3)20-22-16-13-18(27-5)17(26-4)12-15(16)19(23-20)21-14-7-10-24(2)11-8-14/h12-14H,6-11H2,1-5H3,(H,21,22,23)
InChIKey	InChI	1.03	RCWUUMJJJVFQSV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
SMILES	CACTVS	3.385	CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC
SMILES	OpenEye OEToolkits	2.0.6	CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC

218500

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