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Summary Geometry Related PDB entries

AXH

Summary

Name:	6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
Formula:	C25 H28 N4 O2 S
Formal charge:	0
Formula weight:	448.58 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m1/s1
InChIKey	InChI	1.03	WEGLOYDTDILXDA-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCc1ccccc1c2csc(c2)[C@@H](C)Nc3nc(C)nc4cc(OC)c(OC)cc34
SMILES	CACTVS	3.385	CNCc1ccccc1c2csc(c2)[CH](C)Nc3nc(C)nc4cc(OC)c(OC)cc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cc(cs3)c4ccccc4CNC)OC)OC
SMILES	OpenEye OEToolkits	2.0.6	Cc1nc2cc(c(cc2c(n1)NC(C)c3cc(cs3)c4ccccc4CNC)OC)OC

218196

数据于2024-04-10公开中

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