SEQ2FUN

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, Lydia 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).