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- ChemComp-J8X: (~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: J8X
NameName: (~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile

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Chemical information

Composition
Formula: C19H17N3O2 / Number of atoms: 41 / Formula weight: 319.357 / Formal charge: 0
Others

7eoo

Type: non-polymer / PDB classification: HETAIN / Three letter code: J8X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EOO
History
Create componentApr 26, 2021
Initial releaseNov 24, 2021
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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)c2oc3ccccc3n2
OpenEye OEToolkits 2.0.7CN(CCO)c1ccc(cc1)C=C(C#N)c2nc3ccccc3o2

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SMILES CANONICAL

CACTVS 3.385CN(CCO)c1ccc(cc1)\C=C(C#N)\c2oc3ccccc3n2
OpenEye OEToolkits 2.0.7CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2nc3ccccc3o2

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InChI

InChI 1.03InChI=1S/C19H17N3O2/c1-22(10-11-23)16-8-6-14(7-9-16)12-15(13-20)19-21-17-4-2-3-5-18(17)24-19/h2-9,12,23H,10-11H2,1H3/b15-12+

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InChIKey

InChI 1.03PARAUTMXYRINAC-NTCAYCPXSA-N

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PDB entries

Showing all 1 items

PDB-7eoo:
Crystal structure of the Pepper aptamer in complex with HBC525

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