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- ChemComp-BF3: 2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: BF3
NameName: 2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione

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Chemical information

Composition
Formula: C15H9ClFNO4 / Number of atoms: 31 / Formula weight: 321.688 / Formal charge: 0
Others

4be0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BF3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BE0
History
Create componentOct 8, 2012
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01Clc1cccc(c1F)CN3C(=O)c2ccc(O)c(O)c2C3=O
CACTVS 3.370Oc1ccc2C(=O)N(Cc3cccc(Cl)c3F)C(=O)c2c1O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)F)CN2C(=O)c3ccc(c(c3C2=O)O)O

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SMILES CANONICAL

CACTVS 3.370Oc1ccc2C(=O)N(Cc3cccc(Cl)c3F)C(=O)c2c1O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)F)CN2C(=O)c3ccc(c(c3C2=O)O)O

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InChI

InChI 1.03InChI=1S/C15H9ClFNO4/c16-9-3-1-2-7(12(9)17)6-18-14(21)8-4-5-10(19)13(20)11(8)15(18)22/h1-5,19-20H,6H2

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InChIKey

InChI 1.03WMFOJSRDGWZYSC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 1.7.62-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-4,5-bis(oxidanyl)isoindole-1,3-dione

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PDB entries

Showing all 1 items

PDB-4be0:
PFV intasome with inhibitor XZ-115

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