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- ChemComp-S9E: 6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde -

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Basic information

EntryDatabase: PDB chemical components / ID: S9E
NameName: 6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde

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Chemical information

Composition
Formula: C9H6BrN3O / Number of atoms: 20 / Formula weight: 252.067 / Formal charge: 0
Others

7nm9

Type: non-polymer / PDB classification: HETAIN / Three letter code: S9E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NM9
History
Create componentNov 12, 2020
Initial releaseJun 9, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Brc1nccn1c2ccc(C=O)cn2
OpenEye OEToolkits 2.0.7c1cc(ncc1C=O)n2ccnc2Br

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SMILES CANONICAL

CACTVS 3.385Brc1nccn1c2ccc(C=O)cn2
OpenEye OEToolkits 2.0.7c1cc(ncc1C=O)n2ccnc2Br

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InChI

InChI 1.03InChI=1S/C9H6BrN3O/c10-9-11-3-4-13(9)8-2-1-7(6-14)5-12-8/h1-6H

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InChIKey

InChI 1.03UTJFEWWYRZDGSU-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7ayf:
14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-110

PDB-7nm9:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-110

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