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BioLiP

PDB CCD ID: 67U
Number of entries in BioLiP: 1
Chemical formula: C13 H14 Br N5
InChI: InChI=1S/C13H14BrN5/c1-7(2)11-9(6-19(3)18-11)12-16-10-4-8(14)5-15-13(10)17-12/h4-7H,1-3H3,(H,15,16,17)
InChIKey: XYHWYOLLASBNRO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1nn(C)cc1c2[nH]c3cc(Br)cnc3n2
OpenEye OEToolkits 2.0.4CC(C)c1c(cn(n1)C)c2[nH]c3cc(cnc3n2)Br
ACDLabs 12.01CC(C)c1c(cn(n1)C)c3nc2c(ncc(c2)Br)n3
Name:6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine
ChEMBL: CHEMBL3613594
ZINC: ZINC000048264268
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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