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Summary Geometry Related PDB entries

S3T

Summary

Name:	~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
Formula:	C19 H22 N4 O2
Formal charge:	0
Formula weight:	338.404 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H22N4O2/c1-11(13-6-5-7-14(20)8-13)21-19-15-9-17(24-3)18(25-4)10-16(15)22-12(2)23-19/h5-11H,20H2,1-4H3,(H,21,22,23)/t11-/m1/s1
InChIKey	InChI	1.03	MNDALSIIIRYSTC-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2nc(C)nc(N[C@H](C)c3cccc(N)c3)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2nc(C)nc(N[CH](C)c3cccc(N)c3)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)N)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1nc2cc(c(cc2c(n1)NC(C)c3cccc(c3)N)OC)OC

222415

PDB entries from 2024-07-10

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