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Summary Geometry Related PDB entries

YQJ

Summary

Name:	N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine
Formula:	C21 H34 N6 O2
Formal charge:	0
Formula weight:	402.534 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine
OpenEye OEToolkits	2.0.7	~{N}-[4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxy-quinazolin-2-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)CCCNc1nc2cc(OC)c(OC)cc2c(n1)N1CCC(C1)N(C)C
InChI	InChI	1.03	InChI=1S/C21H34N6O2/c1-25(2)10-7-9-22-21-23-17-13-19(29-6)18(28-5)12-16(17)20(24-21)27-11-8-15(14-27)26(3)4/h12-13,15H,7-11,14H2,1-6H3,(H,22,23,24)
InChIKey	InChI	1.03	YLRHAJMWBVABHS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2nc(NCCCN(C)C)nc(N3CCC(C3)N(C)C)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2nc(NCCCN(C)C)nc(N3CCC(C3)N(C)C)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)CCCNc1nc2cc(c(cc2c(n1)N3CCC(C3)N(C)C)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CN(C)CCCNc1nc2cc(c(cc2c(n1)N3CCC(C3)N(C)C)OC)OC

222415

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