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- ChemComp-UJK: 1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: UJK
NameName: 1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid
Synonyms: 1-o-tolyl-1H-[1,2,3]triazole-4-carboxylic acid, 1-(2-methylphenyl)triazole-4-carboxylic acid, Z2327226104

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Chemical information

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

7nng

Type: non-polymer / PDB classification: HETAIN / Three letter code: UJK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NNG
History
Create componentFeb 24, 2021
Modify synonymsFeb 24, 2021
Initial releaseApr 7, 2021
Modify descriptorSep 8, 2021
External linksUniChem / ChemSpider / 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 3.385Cc1ccccc1n2cc(nn2)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccccc1n2cc(nn2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1n2cc(nn2)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccccc1n2cc(nn2)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H9N3O2/c1-7-4-2-3-5-9(7)13-6-8(10(14)15)11-12-13/h2-6H,1H3,(H,14,15)

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InChIKey

InChI 1.03DAYJQFRBEKQYDR-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7gp1:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z401437758

PDB-7nng:
Crystal structure of the SARS-CoV-2 helicase in complex with Z2327226104

PDB-9hlt:
Crystal structure of human TRF1 TRFH domain in complex with compound 13

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