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- ChemComp-3OJ: 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3OJ
NameName: 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile

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Chemical information

Composition
Formula: C15H9BN2O3 / Number of atoms: 30 / Formula weight: 276.055 / Formal charge: 0
Others

3o0j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3OJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O0J
History
Create componentJul 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01N#Cc3cc(Oc2cc1c(B(O)OC1)cc2)ccc3C#N
CACTVS 3.370OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12
OpenEye OEToolkits 1.7.0B1(c2ccc(cc2CO1)Oc3ccc(c(c3)C#N)C#N)O

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SMILES CANONICAL

CACTVS 3.370OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12
OpenEye OEToolkits 1.7.0B1(c2ccc(cc2CO1)Oc3ccc(c(c3)C#N)C#N)O

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InChI

InChI 1.03InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2

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InChIKey

InChI 1.03UBMGTTRDNUKZMT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
OpenEye OEToolkits 1.7.04-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile

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PDB entries

Showing all 1 items

PDB-3o0j:
PDE4B In complex with ligand an2898

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