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- ChemComp-JUE: ~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JUE
NameName: ~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide

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Chemical information

Composition
Formula: C24H25N3O4 / Number of atoms: 56 / Formula weight: 419.473 / Formal charge: 0
Others

6r7a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JUE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R7A
History
Create componentMar 28, 2019
Initial releaseJul 3, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385COc1ccc(cc1)[CH](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)NC(=O)C(c2ccc(cc2)OC)NC(=O)C3=CCC(=O)N=C3

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[C@@H](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)NC(=O)[C@@H](c2ccc(cc2)OC)NC(=O)C3=CCC(=O)N=C3

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InChI

InChI 1.03InChI=1S/C24H25N3O4/c1-15(2)16-4-9-19(10-5-16)26-24(30)22(17-6-11-20(31-3)12-7-17)27-23(29)18-8-13-21(28)25-14-18/h4-12,14-15,22H,13H2,1-3H3,(H,26,30)(H,27,29)/t22-/m1/s1

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InChIKey

InChI 1.03YAYNXABYSCGEEK-JOCHJYFZSA-N

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PDB entries

Showing all 1 items

PDB-6r7a:
Ligand complex of RORg LBD

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