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- ChemComp-U0R: 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde -

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Basic information

EntryDatabase: PDB chemical components / ID: U0R
NameName: 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde

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Chemical information

Composition
Formula: C13H8Br2ClNO2 / Number of atoms: 27 / Formula weight: 405.469 / Formal charge: 0
Others

8did

Type: non-polymer / PDB classification: HETAIN / Three letter code: U0R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DID
History
Create componentAug 1, 2022
Initial releaseJul 5, 2023
External linksUniChem / ChemSpider / 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 12.01O=Cc1ncc(Br)cc1OCc1cc(Br)ccc1Cl
CACTVS 3.385Clc1ccc(Br)cc1COc2cc(Br)cnc2C=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)COc2cc(cnc2C=O)Br)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(Br)cc1COc2cc(Br)cnc2C=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)COc2cc(cnc2C=O)Br)Cl

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InChI

InChI 1.06InChI=1S/C13H8Br2ClNO2/c14-9-1-2-11(16)8(3-9)7-19-13-4-10(15)5-17-12(13)6-18/h1-6H,7H2

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InChIKey

InChI 1.06OIJLGOGZDMHSIL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
OpenEye OEToolkits 2.0.75-bromanyl-3-[(5-bromanyl-2-chloranyl-phenyl)methoxy]pyridine-2-carbaldehyde

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PDB entries

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PDB-8did:
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors

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