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- ChemComp-J8F: 4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]etheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: J8F
NameName: 4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile

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Chemical information

Composition
Formula: C19H17N3O / Number of atoms: 40 / Formula weight: 303.358 / Formal charge: 0
Others

7eoh

Type: non-polymer / PDB classification: HETAIN / Three letter code: J8F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EOH
History
Create componentApr 23, 2021
Initial releaseNov 24, 2021
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

CACTVS 3.385CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N
OpenEye OEToolkits 2.0.7CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N

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SMILES CANONICAL

CACTVS 3.385CN(CCO)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)C#N
OpenEye OEToolkits 2.0.7CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc2)C#N

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InChI

InChI 1.03InChI=1S/C19H17N3O/c1-22(10-11-23)19-8-4-15(5-9-19)12-18(14-21)17-6-2-16(13-20)3-7-17/h2-9,12,23H,10-11H2,1H3/b18-12+

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InChIKey

InChI 1.03DIAVZHWDYXQAFC-LDADJPATSA-N

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PDB entries

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Crystal structure of the Pepper aptamer in complex with HBC, iridium hexammine soak

PDB-7eoh:
Crystal structure of the Pepper aptamer in complex with HBC

PDB-7eoi:
Crystal structure of the Pepper aptamer in complex with HBC, manganese soak

PDB-7eoj:
Crystal structure of the Pepper aptamer in complex with HBC, cesium soak

PDB-7szu:
Crystal structure of Pepper RNA aptamer in complex with HBC ligand and Fab BL3-6

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