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- ChemComp-BZ2: 1-benzofuran-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: BZ2
NameName: 1-benzofuran-2-carboxylic acid

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Chemical information

Composition
Formula: C9H6O3 / Number of atoms: 18 / Formula weight: 162.142 / Formal charge: 0
Others

3ime

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BZ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IME
History
Modify synonymsFeb 22, 2011
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 11.02O=C(O)c2oc1ccccc1c2
CACTVS 3.352OC(=O)c1oc2ccccc2c1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(o2)C(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)c1oc2ccccc2c1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(o2)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)

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InChIKey

InChI 1.03OFFSPAZVIVZPHU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.021-benzofuran-2-carboxylic acid
OpenEye OEToolkits 1.6.11-benzofuran-2-carboxylic acid

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PDB entries

Showing all 6 items

PDB-3ime:
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.40 Ang resolution in complex with fragment compound 1-Benzofuran-2-carboxylic acid

PDB-3img:
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution in a ternary complex with fragment compounds 5-methoxyindole and 1-benzofuran-2-carboxylic acid

PDB-4oyp:
Human solAC Complexed with 1-Benzofuran-2-carboxylic acid

PDB-5z9m:
Bacterial GyrB ATPase domain in complex with a chemical fragment

PDB-7hk3:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000053963

PDB-7jzp:
CFTR Associated Ligand (CAL) PDZ domain bound to peptidomimetic LyCALBF

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