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- ChemComp-353: N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 353
NameName: N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

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Chemical information

Composition
Formula: C25H19ClF2N4O4 / Number of atoms: 55 / Formula weight: 512.893 / Formal charge: 0
Others

3f82

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 353 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F82
History
Create componentNov 20, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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 10.04Clc4c(nccc4Oc1ccc(cc1F)NC(=O)C3=C(OCC)C=CN(c2ccc(F)cc2)C3=O)N
CACTVS 3.341CCOC1=C(C(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)C(=O)N(C=C1)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0CCOC1=C(C(=O)N(C=C1)c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N

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SMILES CANONICAL

CACTVS 3.341CCOC1=C(C(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)C(=O)N(C=C1)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0CCOC1=C(C(=O)N(C=C1)c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N

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InChI

InChI 1.03InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)

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InChIKey

InChI 1.03VNBRGSXVFBYQNN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
OpenEye OEToolkits 1.5.0N-[4-(2-amino-3-chloro-pyridin-4-yl)oxy-3-fluoro-phenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxo-pyridine-3-carboxamide

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PDB entries

Showing all 2 items

PDB-3f82:
Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor C-MET in complex with N-(4-(2-amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

PDB-6sdd:
Crystal structure of D1228V cMET bound by BMS-777607

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