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- ChemComp-2US: (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2US
NameName: (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

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Chemical information

Composition
Formula: C16H11NO5 / Number of atoms: 33 / Formula weight: 297.262 / Formal charge: 0
Others

4oqa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2US / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OQA
History
Create componentFeb 12, 2014
Initial releaseJul 2, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C(c3cccc1c3O/C(C1=O)=C\c2ccc(O)cc2O)N
CACTVS 3.385NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(O)cc3O
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)C(=O)N)OC(=Cc3ccc(cc3O)O)C2=O

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cccc2C(=O)\C(Oc12)=C\c3ccc(O)cc3O
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)C(=O)N)O/C(=C\c3ccc(cc3O)O)/C2=O

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InChI

InChI 1.03InChI=1S/C16H11NO5/c17-16(21)11-3-1-2-10-14(20)13(22-15(10)11)6-8-4-5-9(18)7-12(8)19/h1-7,18-19H,(H2,17,21)/b13-6-

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InChIKey

InChI 1.03IANCBPDHSPOPRZ-MLPAPPSSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
OpenEye OEToolkits 1.7.6(2Z)-2-[[2,4-bis(oxidanyl)phenyl]methylidene]-3-oxidanylidene-1-benzofuran-7-carboxamide

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PDB entries

Showing all 1 items

PDB-4oqa:
Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

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