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Summary Geometry Related PDB entries

9HG

Summary

Name:	N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
Formula:	C22 H33 N5 O2
Formal charge:	0
Formula weight:	399.53 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c13cc(c(cc1c(NC2CCN(C)CC2)nc(n3)N(C)C4CCCC4)OC)OC
InChI	InChI	1.03	InChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25)
InChIKey	InChI	1.03	YBQHFHPOKHPBRB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4
SMILES	CACTVS	3.385	COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC
SMILES	OpenEye OEToolkits	2.0.6	CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC

218500

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