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BioLiP

PDB CCD ID: 2KR
Number of entries in BioLiP: 2
Chemical formula: C19 H17 N5 O
InChI: InChI=1S/C19H17N5O/c1-13-5-10-17(21-12-13)22-14-6-8-15(9-7-14)24-18-16(4-3-11-20-18)23-19(24)25-2/h3-12H,1-2H3,(H,21,22)
InChIKey: ZAIBUTICQXDSIC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(nc1)Nc2ccc(cc2)n3c4c(cccn4)nc3OC
CACTVS 3.385COc1nc2cccnc2n1c3ccc(Nc4ccc(C)cn4)cc3
ACDLabs 12.01n1cccc2nc(OC)n(c12)c4ccc(Nc3ncc(cc3)C)cc4
Name:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
ChEMBL: CHEMBL3287662
ZINC: ZINC000098208191
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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