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BioLiP

PDB CCD ID: BEA
Number of entries in BioLiP: 3
Chemical formula: C9 H8 N3 S
InChI: InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1
InChIKey: DQJCHOQLCLEDLL-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cccc2sc3[nH+]ncn3c12
OpenEye OEToolkits 1.5.0Cc1cccc2c1n3cn[nH+]c3s2
ACDLabs 10.04n2[nH+]c3sc1c(c(ccc1)C)n3c2
Name:5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE;
TRICYCLAZOLE
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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