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- ChemComp-VXM: 4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: VXM
NameName: 4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione

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Chemical information

Composition
Formula: C15H11FN2O3 / Number of atoms: 32 / Formula weight: 286.258 / Formal charge: 0
Others

7k5e

Type: non-polymer / PDB classification: HETAIN / Three letter code: VXM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K5E
History
Create componentSep 20, 2020
Initial releaseDec 16, 2020
External linksUniChem / ChemSpider / 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 12.01C1(NC(c2c1cccc2NCc3cc(F)ccc3O)=O)=O
CACTVS 3.385Oc1ccc(F)cc1CNc2cccc3C(=O)NC(=O)c23
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NCc3cc(ccc3O)F)C(=O)NC2=O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(F)cc1CNc2cccc3C(=O)NC(=O)c23
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NCc3cc(ccc3O)F)C(=O)NC2=O

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InChI

InChI 1.03InChI=1S/C15H11FN2O3/c16-9-4-5-12(19)8(6-9)7-17-11-3-1-2-10-13(11)15(21)18-14(10)20/h1-6,17,19H,7H2,(H,18,20,21)

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InChIKey

InChI 1.03KOZDXWZBBVAXGG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.74-[(5-fluoranyl-2-oxidanyl-phenyl)methylamino]isoindole-1,3-dione

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PDB entries

Showing all 1 items

PDB-7k5e:
1.75 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor JAG-5-7

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