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- ChemComp-AJY: (3Z)-6-bromo-3-(hydroxyimino)-5-methyl-1,3-dihydro-2H-indol-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: AJY
NameName: (3Z)-6-bromo-3-(hydroxyimino)-5-methyl-1,3-dihydro-2H-indol-2-one

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Chemical information

Composition
Formula: C9H7BrN2O2 / Number of atoms: 21 / Formula weight: 255.068 / Formal charge: 0
Others

5wbx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AJY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WBX
History
Create componentJul 19, 2017
Initial releaseDec 20, 2017
External linksUniChem / ChemSpider / 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 12.01c/12c(NC(=O)C\1=N\O)cc(c(c2)C)Br
CACTVS 3.385Cc1cc2c(NC(=O)C2=NO)cc1Br
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1Br)NC(=O)C2=NO

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SMILES CANONICAL

CACTVS 3.385Cc1cc\2c(NC(=O)C\2=N\O)cc1Br
OpenEye OEToolkits 2.0.6Cc1cc\2c(cc1Br)NC(=O)/C2=N\O

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InChI

InChI 1.03InChI=1S/C9H7BrN2O2/c1-4-2-5-7(3-6(4)10)11-9(13)8(5)12-14/h2-3,14H,1H3,(H,11,12,13)

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InChIKey

InChI 1.03AGNBDYDENXJXFC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3Z)-6-bromo-3-(hydroxyimino)-5-methyl-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 2.0.6(3~{Z})-6-bromanyl-3-hydroxyimino-5-methyl-1~{H}-indol-2-one

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PDB entries

Showing all 1 items

PDB-5wbx:
Structural insights into the potency of SK/IK channel positive modulators

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