SEQ2FUN

BioLiP

PDB CCD ID: 115
Number of entries in BioLiP: 9
Chemical formula: C24 H26 F N O4
InChI: InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1
InChIKey: FJLGEFLZQAZZCD-MCBHFWOFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1c2ccccc2c(c3ccc(F)cc3)c1C=C[CH](O)C[CH](O)CC(O)=O
OpenEye OEToolkits 1.7.6CC(C)n1c2ccccc2c(c1/C=C/[C@H](C[C@H](CC(=O)O)O)O)c3ccc(cc3)F
OpenEye OEToolkits 1.7.6CC(C)n1c2ccccc2c(c1C=CC(CC(CC(=O)O)O)O)c3ccc(cc3)F
CACTVS 3.385CC(C)n1c2ccccc2c(c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(O)=O
ACDLabs 12.01c12ccccc1n(c(c2c3ccc(cc3)F)\C=C\C(CC(O)CC(=O)O)O)C(C)C
Name:(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid;
FLUVASTATIN
ChEMBL: CHEMBL1078
ZINC: ZINC000001886617
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).