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BioLiP

PDB CCD ID: I8R
Number of entries in BioLiP: 4
Chemical formula: C19 H21 N O5 S
InChI: InChI=1S/C19H21NO5S/c1-22-14-7-5-11(9-13(14)21)6-8-16-20-12-10-15(23-2)17(24-3)18(25-4)19(12)26-16/h5,7,9-10,21H,6,8H2,1-4H3
InChIKey: AGSIMEHHCHGERU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1O)CCc2nc3cc(c(c(c3s2)OC)OC)OC
CACTVS 3.385COc1ccc(CCc2sc3c(OC)c(OC)c(OC)cc3n2)cc1O
Name:2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol
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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