Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

PDB CCD ID: VCK
Number of entries in BioLiP: 1
Chemical formula: C22 H22 F6 N2 O5 S
InChI: InChI=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
InChIKey: FQOWZQYVIFDJJK-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
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@@H](CC(=O)NC)C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
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
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
Name:(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide
ChEMBL: CHEMBL4856950
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

    • yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218