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BioLiP

PDB CCD ID: I8N
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N O3 S
InChI: InChI=1S/C19H21NO3S/c1-12-5-7-14-17(9-12)24-18(20-14)8-6-13-10-15(21-2)19(23-4)16(11-13)22-3/h5,7,9-11H,6,8H2,1-4H3
InChIKey: BIJJBJQMSGHUPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)sc(n2)CCc3cc(c(c(c3)OC)OC)OC
Name:6-methyl-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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