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- ChemComp-78Y: 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 78Y
NameName: 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide

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Chemical information

Composition
Formula: C10H10N4O / Number of atoms: 25 / Formula weight: 202.213 / Formal charge: 0
Others

5lvr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 78Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LVR
History
Create componentSep 15, 2016
Initial releaseOct 26, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / PubChem / PubChem_TPharma / 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

CACTVS 3.385Cc1nn(nc1C(N)=O)c2ccccc2
OpenEye OEToolkits 2.0.5Cc1c(nn(n1)c2ccccc2)C(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1nn(nc1C(N)=O)c2ccccc2
OpenEye OEToolkits 2.0.5Cc1c(nn(n1)c2ccccc2)C(=O)N

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InChI

InChI 1.03InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)

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InChIKey

InChI 1.03IHPOVUXVIZRYAC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.55-methyl-2-phenyl-1,2,3-triazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5lvr:
Crystal structure of human PCAF bromodomain in complex with compound-E (CPD-E)

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