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: CV6
Number of entries in BioLiP: 2
Chemical formula: C26 H27 F3 N2 O6
InChI: InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1
InChIKey: MJUVRTYWUMPBTR-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c4ccc5OC(F)(F)Oc5c4)c(F)cc2n1C[CH](O)CO
CACTVS 3.385CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c4ccc5OC(F)(F)Oc5c4)c(F)cc2n1C[C@@H](O)CO
OpenEye OEToolkits 2.0.7CC(C)(CO)c1cc2cc(c(cc2n1CC(CO)O)F)NC(=O)C3(CC3)c4ccc5c(c4)OC(O5)(F)F
OpenEye OEToolkits 2.0.7CC(C)(CO)c1cc2cc(c(cc2n1C[C@H](CO)O)F)NC(=O)C3(CC3)c4ccc5c(c4)OC(O5)(F)F
ACDLabs 12.01CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)c(F)cc2n1CC(O)CO
Name:Tezacaftor
ChEMBL: CHEMBL3544914
DrugBank: DB11712
ZINC: ZINC000068206930
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