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- ChemComp-W3A: (4-bromo-1H-pyrazol-1-yl)acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: W3A
NameName: (4-bromo-1H-pyrazol-1-yl)acetic acid

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Chemical information

Composition
Formula: C5H5BrN2O2 / Number of atoms: 15 / Formula weight: 205.009 / Formal charge: 0
Others

5rrq
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: W3A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RRQ
History
Create componentSep 24, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / ChemicalBook / CompTox / PubChem / 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 12.01n1cc(cn1CC(=O)O)Br
CACTVS 3.385OC(=O)Cn1cc(Br)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CC(=O)O)Br

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cn1cc(Br)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CC(=O)O)Br

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InChI

InChI 1.03InChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)

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InChIKey

InChI 1.03WRXIKBHQDRMYJJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-bromo-1H-pyrazol-1-yl)acetic acid
OpenEye OEToolkits 2.0.72-(4-bromanylpyrazol-1-yl)ethanoic acid

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PDB entries

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PDB-5s44:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024890

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