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- ChemComp-88Z: N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 88Z
NameName: N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

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Chemical information

Composition
Formula: C34H34F2N4O6 / Number of atoms: 80 / Formula weight: 632.654 / Formal charge: 0
Others

3lq8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 88Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LQ8
History
Create componentFeb 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / 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

CACTVS 3.352COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6
OpenEye OEToolkits 1.7.0COc1cc2c(ccnc2cc1OCCCN3CCOCC3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F

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SMILES CANONICAL

CACTVS 3.352COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6
OpenEye OEToolkits 1.7.0COc1cc2c(ccnc2cc1OCCCN3CCOCC3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F

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InChI

InChI 1.03InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)

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InChIKey

InChI 1.03CXQHYVUVSFXTMY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1N1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-phenyl]-N1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

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PDB entries

Showing all 5 items

PDB-3lq8:
Structure of the kinase domain of c-Met bound to XL880 (GSK1363089)

PDB-5ia4:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with foretinib (XL880)

PDB-6i2y:
Human STK10 bound to Foretinib

PDB-6sd9:
Crystal structure of wild-type cMET bound by foretinib

PDB-6sdc:
Crystal structure of D1228V cMET bound by foretinib

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