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- ChemComp-TKH: [4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: TKH
NameName: [4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]methanol

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Chemical information

Composition
Formula: C16H9BrF2N2O / Number of atoms: 31 / Formula weight: 363.156 / Formal charge: 0
Others

7bfw

Type: non-polymer / PDB classification: HETAIN / Three letter code: TKH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BFW
History
Create componentJan 5, 2021
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(c(F)c1)c2nccn2c3ccc(C=O)c(Br)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2ccnc2c3ccc(cc3F)F)Br)C=O

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(c(F)c1)c2nccn2c3ccc(C=O)c(Br)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2ccnc2c3ccc(cc3F)F)Br)C=O

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InChI

InChI 1.03InChI=1S/C16H9BrF2N2O/c17-14-8-12(3-1-10(14)9-22)21-6-5-20-16(21)13-4-2-11(18)7-15(13)19/h1-9H

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InChIKey

InChI 1.03JKGCXLJSFUMVNN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bfw:
14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068A

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