SEQ2FUN

BioLiP

PDB CCD ID: PV9
Number of entries in BioLiP: 1
Chemical formula: C25 H24 F N O4
InChI: InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CC(O)CC(O)/C=C/c1c(c2ccccc2nc1C1CC1)c1ccc(F)cc1
CACTVS 3.385O[CH](C[CH](O)C=Cc1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(O)=O
CACTVS 3.385O[C@H](C[C@H](O)/C=C/c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c(c(n2)C3CC3)C=CC(CC(CC(=O)O)O)O)c4ccc(cc4)F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c(c(n2)C3CC3)/C=C/[C@H](C[C@H](CC(=O)O)O)O)c4ccc(cc4)F
Name:Pitavastatin;
(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
ChEMBL: CHEMBL1201753
DrugBank: DB08860
ZINC: ZINC000001534965
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).