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- ChemComp-TJK: 2-bromanyl-4-[2-(5-bromanyl-2-fluoranyl-phenyl)imidazol-1-yl]benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: TJK
NameName: 2-bromanyl-4-[2-(5-bromanyl-2-fluoranyl-phenyl)imidazol-1-yl]benzaldehyde
Synonyms: PC2068B

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Chemical information

Composition
Formula: C16H9Br2FN2O / Number of atoms: 31 / Formula weight: 424.062 / Formal charge: 0
Others

7bdy

Type: non-polymer / PDB classification: HETAIN / Three letter code: TJK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BDY
History
Create componentDec 22, 2020
Initial releaseJun 16, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Fc1ccc(Br)cc1c2nccn2c3ccc(C=O)c(Br)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2ccnc2c3cc(ccc3F)Br)Br)C=O

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(Br)cc1c2nccn2c3ccc(C=O)c(Br)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2ccnc2c3cc(ccc3F)Br)Br)C=O

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InChI

InChI 1.03InChI=1S/C16H9Br2FN2O/c17-11-2-4-15(19)13(7-11)16-20-5-6-21(16)12-3-1-10(9-22)14(18)8-12/h1-9H

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InChIKey

InChI 1.03SJZKTIPXGWBWIM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bdy:
14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068B

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