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- ChemComp-IRE: Gefitinib -

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Basic information

EntryDatabase: PDB chemical components / ID: IRE
NameName: Gefitinib
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C22H24ClFN4O3 / Number of atoms: 55 / Formula weight: 446.902 / Formal charge: 0
Others

2ito

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IRE / Model coordinates PDB-ID: 2ITO
History
Create componentMay 25, 2006
Modify descriptorJun 4, 2011
Modify nameOct 7, 2014
Modify model coordinates codeOct 7, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04Fc4ccc(\N=C3/N=CNc2c3cc(OCCCN1CCOCC1)c(OC)c2)cc4Cl
CACTVS 3.341COc1cc2NC=NC(=Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OCCCN3CCOCC3)C(=Nc4ccc(c(c4)Cl)F)N=CN2

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SMILES CANONICAL

CACTVS 3.341COc1cc2NC=NC(=Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OCCCN3CCOCC3)/C(=N/c4ccc(c(c4)Cl)F)/N=CN2

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InChI

InChI 1.03InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)

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InChIKey

InChI 1.03XGALLCVXEZPNRQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-chloro-4-fluoro-N-[(4Z)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4(1H)-ylidene]aniline
OpenEye OEToolkits 1.5.0N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-imine

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