SEQ2FUN

BioLiP

PDB CCD ID: ZJT
Number of entries in BioLiP: 1
Chemical formula: C13 H9 F O2 S
InChI: InChI=1S/C13H9FO2S/c14-9-3-4-10-7(5-9)1-2-8-6-11(13(15)16)17-12(8)10/h3-6H,1-2H2,(H,15,16)
InChIKey: JJZNTNSOGADPIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1sc2c(CCc3cc(F)ccc23)c1
ACDLabs 12.01O=C(O)c1cc2CCc3cc(F)ccc3c2s1
OpenEye OEToolkits 2.0.7c1cc-2c(cc1F)CCc3c2sc(c3)C(=O)O
Name:(9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
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).