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- ChemComp-V6K: (~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: V6K
NameName: (~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide

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Chemical information

Composition
Formula: C16H19N3O3 / Number of atoms: 41 / Formula weight: 301.34 / Formal charge: 0
Others

7oa9

Type: non-polymer / PDB classification: HETAIN / Three letter code: V6K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OA9
History
Create componentApr 20, 2021
Initial releaseAug 3, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Oc1ccc(cc1)C=C(C#N)C(=O)NCCN2CCOCC2
OpenEye OEToolkits 2.0.7c1cc(ccc1C=C(C#N)C(=O)NCCN2CCOCC2)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1)\C=C(/C#N)C(=O)NCCN2CCOCC2
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=C(\C#N)/C(=O)NCCN2CCOCC2)O

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InChI

InChI 1.03InChI=1S/C16H19N3O3/c17-12-14(11-13-1-3-15(20)4-2-13)16(21)18-5-6-19-7-9-22-10-8-19/h1-4,11,20H,5-10H2,(H,18,21)/b14-11+

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InChIKey

InChI 1.03FJCWZDJYNREWJS-SDNWHVSQSA-N

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PDB entries

Showing all 1 items

PDB-7oa9:
Crystal structure of Human Menin in complex with Fragment 21

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