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- ChemComp-KT7: 5-hydroxy-1H-isoindole-1,3(2H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: KT7
NameName: 5-hydroxy-1H-isoindole-1,3(2H)-dione

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Chemical information

Composition
Formula: C8H5NO3 / Number of atoms: 17 / Formula weight: 163.13 / Formal charge: 0
Others

6nlg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KT7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NLG
History
Create componentJan 13, 2019
Initial releaseMay 8, 2019
External linksUniChem / ChemSpider / CompTox / 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 12.01c1c(ccc2C(NC(c12)=O)=O)O
CACTVS 3.385Oc1ccc2C(=O)NC(=O)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1O)C(=O)NC2=O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2C(=O)NC(=O)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1O)C(=O)NC2=O

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InChI

InChI 1.03InChI=1S/C8H5NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-3,10H,(H,9,11,12)

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InChIKey

InChI 1.03NHXFINXXELODNV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-hydroxy-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.75-oxidanylisoindole-1,3-dione

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PDB entries

Showing all 1 items

PDB-6nlg:
1.50 A resolution structure of BfrB (C89S/K96C) from Pseudomonas aeruginosa in complex with a small molecule fragment (analog 1)

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