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- ChemComp-Q7L: (3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole -

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Basic information

EntryDatabase: PDB chemical components / ID: Q7L
NameName: (3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole

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Chemical information

Composition
Formula: C10H8N2O2 / Number of atoms: 22 / Formula weight: 188.183 / Formal charge: 0
OthersType: non-polymer / PDB classification: HETAIN / Three letter code: Q7L / Ideal coordinates details: Corina
History
Create componentJun 1, 2022
Initial releaseFeb 15, 2023
External linksUniChem / ChemSpider / CompTox / PubChem / 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 12.01c1cc(cc2OCOc12)c1cc[NH]n1
CACTVS 3.385C1Oc2ccc(cc2O1)c3cc[nH]n3
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3cc[nH]n3)OCO2

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SMILES CANONICAL

CACTVS 3.385C1Oc2ccc(cc2O1)c3cc[nH]n3
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3cc[nH]n3)OCO2

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InChI

InChI 1.03InChI=1S/C10H8N2O2/c1-2-9-10(14-6-13-9)5-7(1)8-3-4-11-12-8/h1-5H,6H2,(H,11,12)

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InChIKey

InChI 1.03LOPAFWMOCZGHFX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole
OpenEye OEToolkits 2.0.73-(1,3-benzodioxol-5-yl)-1~{H}-pyrazole

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PDB entries

Showing all 3 items

PDB-5sob:
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z2204875953

PDB-7ft1:
SDCBP PanDDA analysis group deposition -- The PDZ domans of SDCBP in complex with Z2204875953

PDB-7h7l:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z815437698 (CHIKV_MacB-x0864)

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