SEQ2FUN

BioLiP

PDB CCD ID: 116
Number of entries in BioLiP: 8
Chemical formula: C26 H36 F N O5
InChI: InChI=1S/C26H36FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-9,15-16,19-20,29-30H,10-14H2,1-5H3,(H,31,32)/t19-,20-/m1/s1
InChIKey: SRJZNZZJAOQUOF-WOJBJXKFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(c(n1)C(C)C)COC)c2ccc(cc2)F)CCC(CC(CC(=O)O)O)O
CACTVS 3.341COCc1c(nc(C(C)C)c(CC[CH](O)C[CH](O)CC(O)=O)c1c2ccc(F)cc2)C(C)C
ACDLabs 10.04O=C(O)CC(O)CC(O)CCc1c(nc(c(c1c2ccc(F)cc2)COC)C(C)C)C(C)C
CACTVS 3.341COCc1c(nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c1c2ccc(F)cc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(c(n1)C(C)C)COC)c2ccc(cc2)F)CC[C@H](C[C@H](CC(=O)O)O)O
Name:7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL-PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID;
CERIVASTATIN
ZINC: ZINC000033821162
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).