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BioLiP

PDB CCD ID: YI5
Number of entries in BioLiP: 1
Chemical formula: C16 H13 Cl N2 O4 S
InChI: InChI=1S/C16H13ClN2O4S/c1-22-13-4-3-8(5-14(13)23-2)16-15(18-19-24-16)9-6-10(17)12(21)7-11(9)20/h3-7,20-21H,1-2H3
InChIKey: UTWGFIMJBOZKAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1COc1ccc(cc1OC)c2c(nns2)c3cc(c(cc3O)O)Cl
CACTVS 3.352COc1ccc(cc1OC)c2snnc2c3cc(Cl)c(O)cc3O
Name:4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL
ChEMBL: CHEMBL515048
ZINC: ZINC000040848155
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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