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- ChemComp-CFG: N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]am... -

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Basic information

EntryDatabase: PDB chemical components / ID: CFG
NameName: N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide

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Chemical information

Composition
Formula: C23H27N3O5Si / Number of atoms: 59 / Formula weight: 453.563 / Formal charge: 0
Others

6b30

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CFG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B30
History
Create componentSep 21, 2017
Initial releaseJan 3, 2018
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 12.01c3cc(C(C(=O)Nc1ccc(cc1)[Si](C)(C)C)N(C)C(C2=CC(=O)NO2)=O)ccc3OC
CACTVS 3.385COc1ccc(cc1)[CH](N(C)C(=O)C2=CC(=O)NO2)C(=O)Nc3ccc(cc3)[Si](C)(C)C
OpenEye OEToolkits 2.0.6CN(C(c1ccc(cc1)OC)C(=O)Nc2ccc(cc2)[Si](C)(C)C)C(=O)C3=CC(=O)NO3

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[C@@H](N(C)C(=O)C2=CC(=O)NO2)C(=O)Nc3ccc(cc3)[Si](C)(C)C
OpenEye OEToolkits 2.0.6CN([C@H](c1ccc(cc1)OC)C(=O)Nc2ccc(cc2)[Si](C)(C)C)C(=O)C3=CC(=O)NO3

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InChI

InChI 1.03InChI=1S/C23H27N3O5Si/c1-26(23(29)19-14-20(27)25-31-19)21(15-6-10-17(30-2)11-7-15)22(28)24-16-8-12-18(13-9-16)32(3,4)5/h6-14,21H,1-5H3,(H,24,28)(H,25,27)/t21-/m1/s1

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InChIKey

InChI 1.03RQLIWGALGGOPGM-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-trimethylsilylphenyl)amino]ethyl]-~{N}-methyl-3-oxidanylidene-1,2-oxazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-6b30:
Structure of RORgt in complex with a novel inverse agonist 1

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