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: 8KA
Number of entries in BioLiP: 4
Chemical formula: C27 H30 F N O3
InChI: InChI=1S/C27H30FNO3/c28-23-7-3-17(4-8-23)16-1-5-20(6-2-16)27(13-25(31)29-14-24(30)15-29)21-9-18-10-22(27)12-19(11-21)26(18)32/h1-8,18-19,21-22,24,26,30,32H,9-15H2/t18-,19+,21-,22+,26-,27-/m1/s1
InChIKey: FBTIGDUFOZJGFY-YRDUTZFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]1CN(C1)C(=O)C[C]2(C3CC4CC2CC(C3)[CH]4O)c5ccc(cc5)c6ccc(F)cc6
ACDLabs 12.01N1(CC(O)C1)C(=O)CC4(c2ccc(cc2)c3ccc(F)cc3)C6CC5C(C(CC4C5)C6)O
CACTVS 3.385O[C@H]1CN(C1)C(=O)C[C@]2(C3CC4CC2CC(C3)[C@@H]4O)c5ccc(cc5)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6c1cc(ccc1c2ccc(cc2)F)C3(C4CC5CC3CC(C4)C5O)CC(=O)N6CC(C6)O
Name:2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
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