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- ChemComp-VCK: (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fl... -

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Basic information

EntryDatabase: PDB chemical components / ID: VCK
NameName: (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide

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Chemical information

Composition
Formula: C22H22F6N2O5S / Number of atoms: 58 / Formula weight: 540.476 / Formal charge: 0
Others

7ofi

Type: non-polymer / PDB classification: HETAIN / Three letter code: VCK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OFI
History
Create componentMay 5, 2021
Initial releaseMar 16, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC[S](=O)(=O)c1ccc(cc1)[CH](CC(=O)NC)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7CCS(=O)(=O)c1ccc(cc1)C(CC(=O)NC)C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)c1ccc(cc1)[C@@H](CC(=O)NC)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7CCS(=O)(=O)c1ccc(cc1)[C@@H](CC(=O)NC)C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C22H22F6N2O5S/c1-3-36(34,35)16-10-4-13(5-11-16)17(12-18(31)29-2)19(32)30-15-8-6-14(7-9-15)20(33,21(23,24)25)22(26,27)28/h4-11,17,33H,3,12H2,1-2H3,(H,29,31)(H,30,32)/t17-/m1/s1

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InChIKey

InChI 1.03FQOWZQYVIFDJJK-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-7ofi:
Ligand complex of RORg LBD

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