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- ChemComp-Y2S: 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y2S
NameName: 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide

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Chemical information

Composition
Formula: C26H30F3N3O3 / Number of atoms: 65 / Formula weight: 489.53 / Formal charge: 0
Others

7ljq
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y2S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LJQ
History
Create componentFeb 1, 2021
Initial releaseAug 16, 2023
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

ACDLabs 12.01C(NCc1cc(CC(NC)=O)ccc1)(=O)c2ncc(c(c2)[C@H]=[C@H]C3CCC(CC3)C(F)(F)F)OC
CACTVS 3.385CNC(=O)Cc1cccc(CNC(=O)c2cc(C=C[CH]3CC[CH](CC3)C(F)(F)F)c(OC)cn2)c1
OpenEye OEToolkits 2.0.7CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c(cn2)OC)C=CC3CCC(CC3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CNC(=O)Cc1cccc(CNC(=O)c2cc(/C=C/[C@H]3CC[C@@H](CC3)C(F)(F)F)c(OC)cn2)c1
OpenEye OEToolkits 2.0.7CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c(cn2)OC)/C=C/C3CCC(CC3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H30F3N3O3/c1-30-24(33)13-18-4-3-5-19(12-18)15-32-25(34)22-14-20(23(35-2)16-31-22)9-6-17-7-10-21(11-8-17)26(27,28)29/h3-6,9,12,14,16-17,21H,7-8,10-11,13,15H2,1-2H3,(H,30,33)(H,32,34)/b9-6+/t17-,21-

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InChIKey

InChI 1.03YBEYBRFOUHYJAL-ZDXIVYMOSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide
OpenEye OEToolkits 2.0.75-methoxy-~{N}-[[3-[2-(methylamino)-2-oxidanylidene-ethyl]phenyl]methyl]-4-[(~{E})-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-8e1o:
Crystal structure of hTEAD2 bound to a methoxypyridine lipid pocket binder

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