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- ChemComp-W3D: (4-bromo-2-oxopyridin-1(2H)-yl)acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: W3D
NameName: (4-bromo-2-oxopyridin-1(2H)-yl)acetic acid

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Chemical information

Composition
Formula: C7H6BrNO3 / Number of atoms: 18 / Formula weight: 232.031 / Formal charge: 0
Others

5rrr
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: W3D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RRR
History
Create componentSep 24, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / 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 12.01C1=CN(C(C=C1Br)=O)CC(=O)O
CACTVS 3.385OC(=O)CN1C=CC(=CC1=O)Br
OpenEye OEToolkits 2.0.7C1=CN(C(=O)C=C1Br)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CN1C=CC(=CC1=O)Br
OpenEye OEToolkits 2.0.7C1=CN(C(=O)C=C1Br)CC(=O)O

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InChI

InChI 1.03InChI=1S/C7H6BrNO3/c8-5-1-2-9(4-7(11)12)6(10)3-5/h1-3H,4H2,(H,11,12)

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InChIKey

InChI 1.03INCAMIFWGMKSNK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-bromo-2-oxopyridin-1(2H)-yl)acetic acid
OpenEye OEToolkits 2.0.72-(4-bromanyl-2-oxidanylidene-pyridin-1-yl)ethanoic acid

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PDB entries

Showing all 1 items

PDB-5s45:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024773

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