Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
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 ●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: GO7
Number of entries in BioLiP: 1
Chemical formula: C25 H28 F4 N2 O6
InChI: InChI=1S/C25H28F4N2O6/c1-24(2,34)14-35-17-7-8-18(23(30)33)21(12-17)36-20-9-10-31(13-19(20)26)22(32)11-15-3-5-16(6-4-15)37-25(27,28)29/h3-8,12,19-20,34H,9-11,13-14H2,1-2H3,(H2,30,33)/t19-,20+/m1/s1
InChIKey: AUTGNDRENPBZKA-UXHICEINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(COc1ccc(c(c1)O[C@H]2CCN(C[C@H]2F)C(=O)Cc3ccc(cc3)OC(F)(F)F)C(=O)N)O
CACTVS 3.385CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C[C@H]2F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1
OpenEye OEToolkits 2.0.6CC(C)(COc1ccc(c(c1)OC2CCN(CC2F)C(=O)Cc3ccc(cc3)OC(F)(F)F)C(=O)N)O
CACTVS 3.385CC(C)(O)COc1ccc(C(N)=O)c(O[CH]2CCN(C[CH]2F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1
ACDLabs 12.01c1c(C(N)=O)c(cc(c1)OCC(C)(C)O)OC3CCN(C(=O)Cc2ccc(cc2)OC(F)(F)F)CC3F
Name:2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide
ChEMBL: CHEMBL4203759
ZINC: ZINC000526061579
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)(download the PDF file).
  • 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).

    • zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417