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BioLiP

PDB CCD ID: QRQ
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N O3 S
InChI: InChI=1S/C18H19NO3S/c1-20-14-10-12(11-15(21-2)18(14)22-3)8-9-17-19-13-6-4-5-7-16(13)23-17/h4-7,10-11H,8-9H2,1-3H3
InChIKey: FTRLQDNXNMGZPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)CCc2nc3ccccc3s2
CACTVS 3.385COc1cc(CCc2sc3ccccc3n2)cc(OC)c1OC
Name:2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
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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