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- ChemComp-WIH: 5-(4-methoxyphenyl)-1H-tetrazole -

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Basic information

EntryDatabase: PDB chemical components / ID: WIH
NameName: 5-(4-methoxyphenyl)-1H-tetrazole

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Chemical information

Composition
Formula: C8H8N4O / Number of atoms: 21 / Formula weight: 176.175 / Formal charge: 0
Others

8egd

Type: non-polymer / PDB classification: HETAIN / Three letter code: WIH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EGD
History
Create componentSep 13, 2022
Modify aromatic flagSep 13, 2022
Initial releaseMar 8, 2023
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / 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 12.01COc1ccc(cc1)c1nnn[NH]1
CACTVS 3.385COc1ccc(cc1)c2[nH]nnn2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)c2[nH]nnn2

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)c2[nH]nnn2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)c2[nH]nnn2

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InChI

InChI 1.06InChI=1S/C8H8N4O/c1-13-7-4-2-6(3-5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)

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InChIKey

InChI 1.06KZGGHPBTKGLWQL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(4-methoxyphenyl)-1H-tetrazole
OpenEye OEToolkits 2.0.75-(4-methoxyphenyl)-1~{H}-1,2,3,4-tetrazole

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PDB entries

Showing all 1 items

PDB-8egd:
Branched chain ketoacid dehydrogenase kinase in complex with inhibitor

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