SEQ2FUN

BioLiP

PDB CCD ID: WMT
Number of entries in BioLiP: 1
Chemical formula: C17 H21 F O8
InChI: InChI=1S/C17H21FO8/c1-8-2-3-10(18)15(22)16(23)11(20)4-5-25-13-7-9(19)6-12(21)14(13)17(24)26-8/h6-8,10-11,16,19-21,23H,2-5H2,1H3/t8-,10-,11-,16?/m0/s1
InChIKey: RAFSGSXRIXFFQA-UCAZMRISSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CC[CH](F)C(=O)[CH](O)[CH](O)CCOc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 2.0.7CC1CCC(C(=O)C(C(CCOc2cc(cc(c2C(=O)O1)O)O)O)O)F
CACTVS 3.385C[C@H]1CC[C@@H](F)C(=O)[C@@H](O)[C@@H](O)CCOc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 2.0.7C[C@H]1CC[C@H](C(=O)[C@H]([C@H](CCOc2cc(cc(c2C(=O)O1)O)O)O)O)F
Name:(5~{S},6~{S},8~{R},11~{S})-8-fluoranyl-11-methyl-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7,13-dione

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).