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Summary Geometry Related PDB entries

AQ4

Summary

Name:	[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE
Synonyms:	ERLOTINIB
Formula:	C22 H23 N3 O4
Formal charge:	0
Formula weight:	393.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
OpenEye OEToolkits	1.7.6	N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3
InChI	InChI	1.03	InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
InChIKey	InChI	1.03	AAKJLRGGTJKAMG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
SMILES	CACTVS	3.370	COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C
SMILES	OpenEye OEToolkits	1.7.6	COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C

218853

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