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- ChemComp-PBP: p-Bromophenacyl bromide -

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Basic information

EntryDatabase: PDB chemical components / ID: PBP
NameName: p-Bromophenacyl bromide

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Chemical information

Composition
Formula: C8H6Br2O / Number of atoms: 17 / Formula weight: 277.941 / Formal charge: 0
Others

1bk9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PBP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1BK9
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify descriptorNov 18, 2019
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 12.01C(C(c1ccc(cc1)Br)=O)Br
CACTVS 3.385BrCC(=O)c1ccc(Br)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)CBr)Br

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SMILES CANONICAL

CACTVS 3.385BrCC(=O)c1ccc(Br)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)CBr)Br

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InChI

InChI 1.03InChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2

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InChIKey

InChI 1.03FKJSFKCZZIXQIP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-bromo-1-(4-bromophenyl)ethan-1-one
OpenEye OEToolkits 2.0.72-bromanyl-1-(4-bromophenyl)ethanone

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PDB entries

Showing all 6 items

PDB-1bk9:
PHOSPHOLIPASE A2 MODIFIED BY PBPB

PDB-1z76:
Crystal structure of an acidic phospholipase A2 (BthA-I) from Bothrops jararacussu venom complexed with p-bromophenacyl bromide

PDB-2ok9:
PrTX-I-BPB

PDB-3hzw:
Crystal structure of bothropstoxin-I chemically modified by p-bromophenacyl bromide (BPB)

PDB-3i03:
Crystal structure of bothropstoxin-I chemically modified by p-bromophenacyl bromide (BPB) - monomeric form at a high resolution

PDB-8jcj:
The crystal structure of SARS-CoV-2 main protease in complex with Compound 18

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