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- ChemComp-KBM: (4-chlorophenyl)(5-methoxy-1-benzofuran-2-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: KBM
NameName: (4-chlorophenyl)(5-methoxy-1-benzofuran-2-yl)methanone

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Chemical information

Composition
Formula: C16H11ClO3 / Number of atoms: 31 / Formula weight: 286.71 / Formal charge: 0
Others

3ad4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KBM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AD4
History
Create componentFeb 1, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 3.352COc1ccc2oc(cc2c1)C(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc(o2)C(=O)c3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.352COc1ccc2oc(cc2c1)C(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc(o2)C(=O)c3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C16H11ClO3/c1-19-13-6-7-14-11(8-13)9-15(20-14)16(18)10-2-4-12(17)5-3-10/h2-9H,1H3

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InChIKey

InChI 1.03SVQLTYVFAXKBMP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(4-chlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-3ad4:
Crystal Structure of Methoxy Benzofuran Derivative bound to the Kinase domain of human LCK, (auto-phosphorylated on TYR394)

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