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

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Basic information

EntryDatabase: PDB chemical components / ID: CIJ
NameName: 2-(3-chloro-4-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

4bdy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CIJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BDY
History
Create componentOct 8, 2012
Initial releaseOct 26, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Fc1ccc(cc1Cl)CN3C(=O)c2ccc(O)c(O)c2C3=O
CACTVS 3.385Oc1ccc2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O
OpenEye OEToolkits 1.9.2c1cc(c(cc1CN2C(=O)c3ccc(c(c3C2=O)O)O)Cl)F

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O
OpenEye OEToolkits 1.9.2c1cc(c(cc1CN2C(=O)c3ccc(c(c3C2=O)O)O)Cl)F

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InChI

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

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InChIKey

InChI 1.03RZMMKEUISXPWCN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 1.9.22-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-4,5-bis(oxidanyl)isoindole-1,3-dione

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PDB entries

Showing all 1 items

PDB-4bdy:
PFV intasome with inhibitor XZ-89

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