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- ChemComp-FMM: N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFO... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: FMM
NameName: N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine
Commentinhibitor*YM

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Chemical information

Composition
Formula: C29H26ClFN4O4S / Number of atoms: 66 / Formula weight: 581.058 / Formal charge: 0
Others

1xkk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FMM / Model coordinates PDB-ID: 1XKK
History
Create componentOct 4, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Fc1cccc(c1)COc2ccc(cc2Cl)Nc5ncnc4c5cc(c3oc(cc3)CNCCS(=O)(=O)C)cc4
CACTVS 3.341C[S](=O)(=O)CCNCc1oc(cc1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
OpenEye OEToolkits 1.5.0CS(=O)(=O)CCNCc1ccc(o1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)CCNCc1oc(cc1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
OpenEye OEToolkits 1.5.0CS(=O)(=O)CCNCc1ccc(o1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F

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InChI

InChI 1.03InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)

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InChIKey

InChI 1.03BCFGMOOMADDAQU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine
OpenEye OEToolkits 1.5.0N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine

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PDB entries

Showing all 3 items

PDB-1xkk:
EGFR kinase domain complexed with a quinazoline inhibitor- GW572016

PDB-3bbt:
crystal structure of the ErbB4 kinase in complex with lapatinib

PDB-8zbu:
Cryo-EM structure of nanodisc-reconstituted human MRP4 withE1202Q mutation (in complex with lapatinib)

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