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- ChemComp-0UW: 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 0UW
NameName: 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

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Chemical information

Composition
Formula: C8H7N3O / Number of atoms: 19 / Formula weight: 161.161 / Formal charge: 0
Others

7n5r

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0UW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N5R
History
Create componentJun 16, 2021
Initial releaseSep 8, 2021
External linksUniChem / ChemSpider / ChEMBL / CompTox / NMRShiftDB / 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=C1NC(=NN1)c1ccccc1
CACTVS 3.385O=C1NN=C(N1)c2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NNC(=O)N2

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SMILES CANONICAL

CACTVS 3.385O=C1NN=C(N1)c2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NNC(=O)N2

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InChI

InChI 1.03InChI=1S/C8H7N3O/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)

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InChIKey

InChI 1.03FFSXNTGAFSVILG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits 2.0.73-phenyl-1,4-dihydro-1,2,4-triazol-5-one

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PDB entries

Showing all 1 items

PDB-7n5r:
Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor

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