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- ChemComp-HLL: 1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: HLL
NameName: 1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid

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Chemical information

Composition
Formula: C8H9N5O2 / Number of atoms: 24 / Formula weight: 207.189 / Formal charge: 0
Others

7duy

Type: non-polymer / PDB classification: HETAIN / Three letter code: HLL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DUY
History
Create componentJan 19, 2021
Initial releaseJan 19, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385OC(=O)c1nccn1CCn2ccnn2
OpenEye OEToolkits 2.0.7c1cn(c(n1)C(=O)O)CCn2ccnn2

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1nccn1CCn2ccnn2
OpenEye OEToolkits 2.0.7c1cn(c(n1)C(=O)O)CCn2ccnn2

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InChI

InChI 1.03InChI=1S/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15)

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InChIKey

InChI 1.03BICABFBIPKZSEC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7duy:
Crystal structure of VIM-2 MBL in complex with 1-(2-(1H-1,2,3-triazol-1-yl)ethyl)-1H-imidazole-2-carboxylic acid

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