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- ChemComp-30G: 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 30G
NameName: 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one

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Chemical information

Composition
Formula: C10H9N3O2 / Number of atoms: 24 / Formula weight: 203.197 / Formal charge: 0
Others

4q9s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 30G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q9S
History
Create componentMay 7, 2014
Initial releaseJul 2, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / Nikkaji / PubChem / 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 12.01O=C3NN=C1N(c2c(OC1)cccc2)C3
CACTVS 3.385O=C1CN2C(=NN1)COc3ccccc23
OpenEye OEToolkits 1.7.6c1ccc2c(c1)N3CC(=O)NN=C3CO2

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SMILES CANONICAL

CACTVS 3.385O=C1CN2C(=NN1)COc3ccccc23
OpenEye OEToolkits 1.7.6c1ccc2c(c1)N3CC(=O)NN=C3CO2

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InChI

InChI 1.03InChI=1S/C10H9N3O2/c14-10-5-13-7-3-1-2-4-8(7)15-6-9(13)11-12-10/h1-4H,5-6H2,(H,12,14)

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InChIKey

InChI 1.03PNPBXXNNLJGHBP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
OpenEye OEToolkits 1.7.63,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

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PDB entries

Showing all 1 items

PDB-4q9s:
Crystal Structure of human Focal Adhesion Kinase (Fak) bound to Compound1 (3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE)

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