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Summary Geometry Related PDB entries

90P

Summary

Name:	N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine
Formula:	C24 H37 N5 O2
Formal charge:	0
Formula weight:	427.583 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(nc(NC1CCN(CC)CC1)c2cc(OC)c(cc2n3)OC)N(C)C4CCCCC4
InChI	InChI	1.03	InChI=1S/C24H37N5O2/c1-5-29-13-11-17(12-14-29)25-23-19-15-21(30-3)22(31-4)16-20(19)26-24(27-23)28(2)18-9-7-6-8-10-18/h15-18H,5-14H2,1-4H3,(H,25,26,27)
InChIKey	InChI	1.03	ROYAWJTXZUOQDE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C)C4CCCCC4
SMILES	CACTVS	3.385	CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C)C4CCCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)OC
SMILES	OpenEye OEToolkits	2.0.6	CCN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)OC

218196

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