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: 8K7
Number of entries in BioLiP: 4
Chemical formula: C22 H28 F N O3
InChI: InChI=1S/C22H28FNO3/c1-27-21-8-14-6-16(9-21)22(17(7-14)10-21,15-2-4-18(23)5-3-15)11-20(26)24-12-19(25)13-24/h2-5,14,16-17,19,25H,6-13H2,1H3/t14-,16-,17+,21-,22-
InChIKey: AVSPWVIWVZFZOT-GREYGWINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC12CC3CC(C1)C(C(C3)C2)(CC(=O)N4CC(C4)O)c5ccc(cc5)F
CACTVS 3.385COC12CC3C[C@@H](C1)[C@@](CC(=O)N4C[C@H](O)C4)([C@H](C3)C2)c5ccc(F)cc5
CACTVS 3.385COC12CC3C[CH](C1)[C](CC(=O)N4C[CH](O)C4)([CH](C3)C2)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6COC12C[C@H]3CC(C1)C[C@@H](C2)C3(CC(=O)N4CC(C4)O)c5ccc(cc5)F
ACDLabs 12.01c1cc(ccc1C3(CC(N2CC(O)C2)=O)C4CC5CC3CC(C4)(C5)OC)F
Name:1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-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