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BioLiP

PDB CCD ID: YI0
Number of entries in BioLiP: 1
Chemical formula: C15 H11 Cl N2 O3 S
InChI: InChI=1S/C15H11ClN2O3S/c1-21-9-4-2-8(3-5-9)15-14(17-18-22-15)10-6-11(16)13(20)7-12(10)19/h2-7,19-20H,1H3
InChIKey: FHKZHOZHULTQJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 1.7.2COc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl
ACDLabs 12.01Clc3c(O)cc(O)c(c1nnsc1c2ccc(OC)cc2)c3
Name:4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL
ChEMBL: CHEMBL454733
ZINC: ZINC000040380033
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).
  • 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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