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Summary Geometry Related PDB entries

A1A2V

Summary

Name:	4-methyl Erlotinib
Synonyms:	N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
Formula:	C23 H25 N3 O4
Formal charge:	0
Formula weight:	407.462 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
OpenEye OEToolkits	2.0.7	~{N}-(3-ethynyl-4-methyl-phenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C#Cc1cc(ccc1C)Nc1ncnc2cc(OCCOC)c(cc21)OCCOC
InChI	InChI	1.06	InChI=1S/C23H25N3O4/c1-5-17-12-18(7-6-16(17)2)26-23-19-13-21(29-10-8-27-3)22(30-11-9-28-4)14-20(19)24-15-25-23/h1,6-7,12-15H,8-11H2,2-4H3,(H,24,25,26)
InChIKey	InChI	1.06	PENVNSXCNXIPIF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOc1cc2ncnc(Nc3ccc(C)c(c3)C#C)c2cc1OCCOC
SMILES	CACTVS	3.385	COCCOc1cc2ncnc(Nc3ccc(C)c(c3)C#C)c2cc1OCCOC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C#C)Nc2c3cc(c(cc3ncn2)OCCOC)OCCOC
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C#C)Nc2c3cc(c(cc3ncn2)OCCOC)OCCOC

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