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- ChemComp-W3G: pyridazin-3(2H)-one -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: W3G
NameName: pyridazin-3(2H)-one

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Chemical information

Composition
Formula: C4H4N2O / Number of atoms: 11 / Formula weight: 96.087 / Formal charge: 0
Others

5rrx
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: W3G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RRX
History
Create componentSep 24, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / HMDB / 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 12.01N1N=CC=CC1=O
CACTVS 3.385O=C1NN=CC=C1
OpenEye OEToolkits 2.0.7C1=CC(=O)NN=C1

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SMILES CANONICAL

CACTVS 3.385O=C1NN=CC=C1
OpenEye OEToolkits 2.0.7C1=CC(=O)NN=C1

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InChI

InChI 1.03InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)

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InChIKey

InChI 1.03AAILEWXSEQLMNI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01pyridazin-3(2H)-one
OpenEye OEToolkits 2.0.71~{H}-pyridazin-6-one

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PDB entries

Showing all 6 items

PDB-5s4b:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3219959731

PDB-5sae:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z3219959731

PDB-7h89:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z3219959731 (CHIKV_MacB-x1135)

PDB-7hih:
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z4628744292 (CHIKV_MacB-x1689)

PDB-7hii:
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z19674820 (CHIKV_MacB-x1734)

PDB-7hl2:
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z3219959731 (DNV2_NS5A-x1046)

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