SEQ2FUN

BioLiP

PDB CCD ID: A1H01
Number of entries in BioLiP: 3
Chemical formula: C18 H18 F N O6 S
InChI: InChI=1S/C18H18FNO6S/c1-10-7-12-13(20-10)5-6-14(17(12)19)26-27(21,22)11-8-15(23-2)18(25-4)16(9-11)24-3/h5-9,20H,1-4H3
InChIKey: PNOAFBNIWZMXQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]c(C)cc3c2F
OpenEye OEToolkits 2.0.7Cc1cc2c([nH]1)ccc(c2F)OS(=O)(=O)c3cc(c(c(c3)OC)OC)OC
Name:(4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate
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).