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BioLiP Library

PDB CCD ID: 7ES
Number of entries in BioLiP: 2
Chemical formula: C16 H10 F2 O2 S
InChI: InChI=1S/C16H10F2O2S/c17-14-7-9(19)1-3-11(14)12-5-6-21-16(12)13-4-2-10(20)8-15(13)18/h1-8,19-20H
InChIKey: KKTKAMKVBQSPOV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1O)F)c2ccsc2c3ccc(cc3F)O
CACTVS 3.385Oc1ccc(c(F)c1)c2sccc2c3ccc(O)cc3F
ACDLabs 12.01Oc1cc(F)c(cc1)c3c(c2ccc(cc2F)O)ccs3
Name:4,4'-(thiene-2,3-diyl)bis(3-fluorophenol)
ChEMBL: CHEMBL2332572
ZINC: ZINC000095587727
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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