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- ChemComp-6UW: 2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6UW
NameName: 2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid

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Chemical information

Composition
Formula: C16H11ClFNO3 / Number of atoms: 33 / Formula weight: 319.715 / Formal charge: 0
Others

5le1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6UW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LE1
History
Create componentJun 29, 2016
Initial releaseFeb 15, 2017
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385OC(=O)c1cccc2CN(Cc3c(F)cccc3Cl)C(=O)c12
OpenEye OEToolkits 2.0.5c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3Cl)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc2CN(Cc3c(F)cccc3Cl)C(=O)c12
OpenEye OEToolkits 2.0.5c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3Cl)F

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InChI

InChI 1.03InChI=1S/C16H11ClFNO3/c17-12-5-2-6-13(18)11(12)8-19-7-9-3-1-4-10(16(21)22)14(9)15(19)20/h1-6H,7-8H2,(H,21,22)

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InChIKey

InChI 1.03FOKWRONEBQFTDW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5le1:
VIM-2 metallo-beta-lactamase in complex with 2-(2-chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid (compound 16)

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