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- ChemComp-EBJ: 1H-1,2,3-triazole-5-thiol -

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Basic information

EntryDatabase: PDB chemical components / ID: EBJ
NameName: 1H-1,2,3-triazole-5-thiol

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Chemical information

Composition
Formula: C2H3N3S / Number of atoms: 9 / Formula weight: 101.13 / Formal charge: 0
Others

6bwu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EBJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BWU
History
Create componentDec 18, 2017
Initial releaseJan 3, 2018
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

ACDLabs 12.01Sc1nnnc1
CACTVS 3.385Sc1[nH]nnc1
OpenEye OEToolkits 2.0.6c1c([nH]nn1)S

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SMILES CANONICAL

CACTVS 3.385Sc1[nH]nnc1
OpenEye OEToolkits 2.0.6c1c([nH]nn1)S

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InChI

InChI 1.03InChI=1S/C2H3N3S/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6)

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InChIKey

InChI 1.03LLCOQBODWBFTDD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011H-1,2,3-triazole-5-thiol
OpenEye OEToolkits 2.0.61~{H}-1,2,3-triazole-5-thiol

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PDB entries

Showing all 3 items

PDB-6bwp:
Crystal structure of Deoxy Hemoglobin in complex with beta Cys93 modifying agent, TD3

PDB-6bwu:
Crystal structure of carboxyhemoglobin in complex with beta Cys93 modifying agent, TD3

PDB-8j4l:
X-ray crystal structure of F46C myoglobin with a covalently linked triazole group

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