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BioLiP

PDB CCD ID: BZ8
Number of entries in BioLiP: 1
Chemical formula: C16 H13 Cl N2 O3 S
InChI: InChI=1S/C16H13ClN2O3S/c1-2-22-10-5-3-9(4-6-10)16-15(18-19-23-16)11-7-12(17)14(21)8-13(11)20/h3-8,20-21H,2H2,1H3
InChIKey: RFRZSMIYYCXYNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCOc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl
CACTVS 3.370CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
ACDLabs 12.01Clc3c(O)cc(O)c(c1nnsc1c2ccc(OCC)cc2)c3
Name:4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BENZENE-1,3-DIOL
ChEMBL: CHEMBL517583
ZINC: ZINC000040392358
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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