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BioLiP

PDB CCD ID: KDC
Number of entries in BioLiP: 4
Chemical formula: C17 H16 N4 O S2
InChI: InChI=1S/C17H16N4OS2/c1-3-22-14-6-11(18-7-10(14)2)8-23-17-20-12-4-5-13-16(15(12)21-17)24-9-19-13/h4-7,9H,3,8H2,1-2H3,(H,20,21)
InChIKey: HKPVABDPZYJNNW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCOc1cc(ncc1C)CSc1nc2ccc3ncsc3c2[NH]1
CACTVS 3.385CCOc1cc(CSc2[nH]c3c4scnc4ccc3n2)ncc1C
OpenEye OEToolkits 2.0.7CCOc1cc(ncc1C)CSc2[nH]c3c(n2)ccc4c3scn4
Name:7-{[(4-ethoxy-5-methylpyridin-2-yl)methyl]sulfanyl}-8H-imidazo[4,5-g][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)(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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