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BioLiP

PDB CCD ID: 86I
Number of entries in BioLiP: 4
Chemical formula: C25 H22 N8 S
InChI: InChI=1S/C25H22N8S/c1-3-6-21-27-22-15(2)11-12-33(24(22)28-21)14-16-9-10-19-20(13-16)34-25(26-19)18-8-5-4-7-17(18)23-29-31-32-30-23/h4-5,7-13H,3,6,14H2,1-2H3,(H,29,30,31,32)
InChIKey: LGDMZWWVVLGYPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1nc2n(Cc3ccc4nc(sc4c3)c5ccccc5c6[nH]nnn6)ccc(C)c2n1
OpenEye OEToolkits 2.0.7CCCc1nc-2c(ccn(c2n1)Cc3ccc4c(c3)sc(n4)c5ccccc5c6[nH]nnn6)C
Name:6-[(7-methyl-2-propyl-imidazo[4,5-b]pyridin-4-yl)methyl]-2-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-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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