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- ChemComp-MT3: 2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: MT3
NameName: 2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C29H24FN3O4 / Number of atoms: 61 / Formula weight: 497.517 / Formal charge: 0
Others

3efj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MT3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EFJ
History
Create componentSep 15, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C3=CN=C(N(C3=O)C)Cc4ccccc4)c5
CACTVS 3.341COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)c2cc1OC
OpenEye OEToolkits 1.5.0CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)Cc5ccccc5

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SMILES CANONICAL

CACTVS 3.341COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)c2cc1OC
OpenEye OEToolkits 1.5.0CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)Cc5ccccc5

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InChI

InChI 1.03InChI=1S/C29H24FN3O4/c1-33-28(13-18-7-5-4-6-8-18)32-17-21(29(33)34)19-9-10-25(22(30)14-19)37-24-11-12-31-23-16-27(36-3)26(35-2)15-20(23)24/h4-12,14-17H,13H2,1-3H3

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InChIKey

InChI 1.03IKPJWGNTDNCFPS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one
OpenEye OEToolkits 1.5.05-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoro-phenyl]-3-methyl-2-(phenylmethyl)pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-3efj:
Structure of c-Met with pyrimidone inhibitor 7

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