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- ChemComp-ZS7: 3-amino-1H-isoindol-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: ZS7
NameName: 3-amino-1H-isoindol-1-one

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Chemical information

Composition
Formula: C8H6N2O / Number of atoms: 17 / Formula weight: 146.146 / Formal charge: 0
Others

5sam

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZS7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SAM
History
Create componentMay 28, 2021
Initial releaseSep 1, 2021
External linksUniChem / ChemSpider / ChemicalBook / CompTox / Nikkaji / 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 12.01NC1=NC(=O)c2ccccc12
CACTVS 3.385NC1=NC(=O)c2ccccc12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2ccccc12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=NC2=O)N

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InChI

InChI 1.03InChI=1S/C8H6N2O/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H,(H2,9,10,11)

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InChIKey

InChI 1.03MMBYJYAFFGKUDC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-1H-isoindol-1-one
OpenEye OEToolkits 2.0.73-azanylisoindol-1-one

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PDB entries

Showing all 1 items

PDB-5sam:
Endothiapepsin in complex with compound FU5-3

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