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- ChemComp-ENU: 6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carba... -

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Basic information

EntryDatabase: PDB chemical components / ID: ENU
NameName: 6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide

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Chemical information

Composition
Formula: C30H34N2O4S / Number of atoms: 71 / Formula weight: 518.667 / Formal charge: 0
Others

6lo9

Type: non-polymer / PDB classification: HETAIN / Three letter code: ENU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LO9
History
Create componentJan 17, 2020
Initial releaseJan 6, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCn1c2ccc(OC3CCCCC3)cc2c4cc(ccc14)C(=O)NCc5ccc(cc5)[S](=O)(=O)CC
OpenEye OEToolkits 2.0.7CCn1c2ccc(cc2c3c1ccc(c3)OC4CCCCC4)C(=O)NCc5ccc(cc5)S(=O)(=O)CC

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SMILES CANONICAL

CACTVS 3.385CCn1c2ccc(OC3CCCCC3)cc2c4cc(ccc14)C(=O)NCc5ccc(cc5)[S](=O)(=O)CC
OpenEye OEToolkits 2.0.7CCn1c2ccc(cc2c3c1ccc(c3)OC4CCCCC4)C(=O)NCc5ccc(cc5)S(=O)(=O)CC

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InChI

InChI 1.03InChI=1S/C30H34N2O4S/c1-3-32-28-16-12-22(30(33)31-20-21-10-14-25(15-11-21)37(34,35)4-2)18-26(28)27-19-24(13-17-29(27)32)36-23-8-6-5-7-9-23/h10-19,23H,3-9,20H2,1-2H3,(H,31,33)

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InChIKey

InChI 1.03XJCREIMPADNIDU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lo9:
Crystal structure of RORgammat with ligand C46D bound

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