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- ChemComp-X1J: 1-(5-amino-2H-isoindol-2-yl)ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: X1J
NameName: 1-(5-amino-2H-isoindol-2-yl)ethan-1-one

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Chemical information

Composition
Formula: C10H10N2O / Number of atoms: 23 / Formula weight: 174.199 / Formal charge: 0
Others

7g89

Type: non-polymer / PDB classification: HETAIN / Three letter code: X1J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G89
History
Create componentNov 20, 2020
Initial releaseJun 30, 2021
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 12.01CC(=O)n1cc2ccc(N)cc2c1
CACTVS 3.385CC(=O)n1cc2ccc(N)cc2c1
OpenEye OEToolkits 2.0.7CC(=O)n1cc2ccc(cc2c1)N

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SMILES CANONICAL

CACTVS 3.385CC(=O)n1cc2ccc(N)cc2c1
OpenEye OEToolkits 2.0.7CC(=O)n1cc2ccc(cc2c1)N

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InChI

InChI 1.06InChI=1S/C10H10N2O/c1-7(13)12-5-8-2-3-10(11)4-9(8)6-12/h2-6H,11H2,1H3

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InChIKey

InChI 1.06QUEOWOVPZRUSRH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(5-amino-2H-isoindol-2-yl)ethan-1-one
OpenEye OEToolkits 2.0.71-(5-azanylisoindol-2-yl)ethanone

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PDB entries

Showing all 3 items

PDB-5s65:
Tubulin-Z1354416068-complex

PDB-5sns:
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1354416068

PDB-7hml:
PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z1354416068

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