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- ChemComp-T4R: 5-iodo-1H-pyrazole -

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Basic information

EntryDatabase: PDB chemical components / ID: T4R
NameName: 5-iodo-1H-pyrazole

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Chemical information

Composition
Formula: C3H3IN2 / Number of atoms: 9 / Formula weight: 193.974 / Formal charge: 0
Others

7gqo

Type: non-polymer / PDB classification: HETAIN / Three letter code: T4R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GQO
History
Create componentAug 28, 2023
Initial releaseNov 29, 2023
External linksUniChem / ChemSpider / ChemicalBook / Nikkaji / 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

ACDLabs 12.01Ic1ccn[NH]1
CACTVS 3.385Ic1[nH]ncc1
OpenEye OEToolkits 2.0.7c1cn[nH]c1I

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SMILES CANONICAL

CACTVS 3.385Ic1[nH]ncc1
OpenEye OEToolkits 2.0.7c1cn[nH]c1I

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InChI

InChI 1.06InChI=1S/C3H3IN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)

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InChIKey

InChI 1.06RUKDVLFJSMVBLV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-iodo-1H-pyrazole
OpenEye OEToolkits 2.0.75-iodanyl-1~{H}-pyrazole

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PDB entries

Showing all 1 items

PDB-7gqo:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z3227118860

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