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- ChemComp-J8O: 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: J8O
NameName: 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile

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Chemical information

Composition
Formula: C17H15N5O / Number of atoms: 38 / Formula weight: 305.334 / Formal charge: 0
Others

7eol

Type: non-polymer / PDB classification: HETAIN / Three letter code: J8O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EOL
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)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N
OpenEye OEToolkits 2.0.7CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N

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SMILES CANONICAL

CACTVS 3.385CN(CCO)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2)C#N
OpenEye OEToolkits 2.0.7CN(CCO)c1cnc(cn1)/C=C(\C#N)/c2ccc(cc2)C#N

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InChI

InChI 1.03InChI=1S/C17H15N5O/c1-22(6-7-23)17-12-20-16(11-21-17)8-15(10-19)14-4-2-13(9-18)3-5-14/h2-5,8,11-12,23H,6-7H2,1H3/b15-8+

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InChIKey

InChI 1.03KAAHKPAHANCLED-OVCLIPMQSA-N

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PDB entries

Showing all 1 items

PDB-7eol:
Crystal structure of the Pepper aptamer in complex with HBC497

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