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- ChemComp-CI4: 2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol... -

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Basic information

EntryDatabase: PDB chemical components / ID: CI4
NameName: 2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol-1-one
Synonyms: XZ-116

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Chemical information

Composition
Formula: C15H11ClFNO3 / Number of atoms: 32 / Formula weight: 307.704 / Formal charge: 0
Others

4be1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CI4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BE1
History
Create componentOct 8, 2012
Initial releaseOct 26, 2012
Modify descriptorSep 5, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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)c2c(O)c(O)ccc2C3
CACTVS 3.385Oc1ccc2CN(Cc3cccc(Cl)c3F)C(=O)c2c1O
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)Cl)F)CN2Cc3ccc(c(c3C2=O)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2CN(Cc3cccc(Cl)c3F)C(=O)c2c1O
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)Cl)F)CN2Cc3ccc(c(c3C2=O)O)O

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InChI

InChI 1.03InChI=1S/C15H11ClFNO3/c16-10-3-1-2-9(13(10)17)7-18-6-8-4-5-11(19)14(20)12(8)15(18)21/h1-5,19-20H,6-7H2

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InChIKey

InChI 1.03ICSLEKWAWMLPBS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits 1.9.22-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-6,7-bis(oxidanyl)-3H-isoindol-1-one

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PDB entries

Showing all 1 items

PDB-4be1:
PFV intasome with inhibitor XZ-116

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