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BioLiP

PDB CCD ID: A1D6O
Number of entries in BioLiP: 6
Chemical formula: C19 H19 N5 O S2
InChI: InChI=1S/C19H19N5OS2/c1-11-8-13(3)17-16(9-11)27-18(20-17)26-10-14-12(2)6-5-7-15(14)24-19(25)23(4)21-22-24/h5-9H,10H2,1-4H3
InChIKey: DOMQTPYVMPYYFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1N=NN(C1=O)c2cccc(C)c2CSc3sc4cc(C)cc(C)c4n3
OpenEye OEToolkits 2.0.7Cc1cccc(c1CSc2nc3c(cc(cc3s2)C)C)N4C(=O)N(N=N4)C
Name:1-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one
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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