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- ChemComp-AQ4: [6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: AQ4
NameName: [6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl]-(3-ethynylphenyl)amine
Synonyms: ERLOTINIB

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Chemical information

Composition
Formula: C22H23N3O4 / Number of atoms: 52 / Formula weight: 393.436 / Formal charge: 0
Others

1m17

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AQ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1M17
History
Create componentJun 26, 2002
Modify descriptorJun 4, 2011
Other modificationDec 6, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3
CACTVS 3.370COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
OpenEye OEToolkits 1.7.6COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C

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SMILES CANONICAL

CACTVS 3.370COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
OpenEye OEToolkits 1.7.6COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03AAKJLRGGTJKAMG-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-1m17:
Epidermal Growth Factor Receptor tyrosine kinase domain with 4-anilinoquinazoline inhibitor erlotinib

PDB-4hjo:
Crystal structure of the inactive EGFR tyrosine kinase domain with erlotinib

PDB-6dwn:
Structure of Human Cytochrome P450 1A1 with Erlotinib

PDB-9d5p:
Crystal structure of the ILK/alpha-parvin core complex bound to erlotinib

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