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BioLiP

PDB CCD ID: 5ET
Number of entries in BioLiP: 2
Chemical formula: C16 H10 Cl2 O2 S
InChI: InChI=1S/C16H10Cl2O2S/c17-13-7-9(19)1-3-11(13)15-5-6-16(21-15)12-4-2-10(20)8-14(12)18/h1-8,19-20H
InChIKey: VTUSJVDCYSEYNA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(cc(c(cc1)c3sc(c2c(cc(cc2)O)Cl)cc3)Cl)O
OpenEye OEToolkits 1.9.2c1cc(c(cc1O)Cl)c2ccc(s2)c3ccc(cc3Cl)O
CACTVS 3.385Oc1ccc(c(Cl)c1)c2sc(cc2)c3ccc(O)cc3Cl
Name:4,4'-thiene-2,5-diylbis(3-chlorophenol)
ChEMBL: CHEMBL2332594
ZINC: ZINC000095592190

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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