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- ChemComp-CGJ: 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine -

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Basic information

EntryDatabase: PDB chemical components / ID: CGJ
NameName: 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

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Chemical information

Composition
Formula: C11H11N3O / Number of atoms: 26 / Formula weight: 201.225 / Formal charge: 0
Others

6au2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CGJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AU2
History
Create componentAug 31, 2017
Initial releaseOct 11, 2017
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01C2OCc1nnc(n1c3c2cccc3)C
CACTVS 3.385Cc1nnc2COCc3ccccc3n12
OpenEye OEToolkits 2.0.6Cc1nnc2n1-c3ccccc3COC2

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SMILES CANONICAL

CACTVS 3.385Cc1nnc2COCc3ccccc3n12
OpenEye OEToolkits 2.0.6Cc1nnc2n1-c3ccccc3COC2

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InChI

InChI 1.03InChI=1S/C11H11N3O/c1-8-12-13-11-7-15-6-9-4-2-3-5-10(9)14(8)11/h2-5H,6-7H2,1H3

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InChIKey

InChI 1.03HEEIZXCFEVISIX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
OpenEye OEToolkits 2.0.61-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

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PDB entries

Showing all 1 items

PDB-6au2:
Crystal structure of SETDB1 Tudor domain with aryl triazole fragments

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