SEQ2FUN

BioLiP

PDB CCD ID: CWP
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N6
InChI: InChI=1S/C13H16N6/c1-8-4-5-11-12(15-8)17-13(16-11)14-7-10-6-9(2)18-19(10)3/h4-6H,7H2,1-3H3,(H2,14,15,16,17)
InChIKey: CZOWPFJOPIQOCT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(C)cc1CNc2[nH]c3nc(C)ccc3n2
OpenEye OEToolkits 2.0.6Cc1ccc2c(n1)[nH]c(n2)NCc3cc(nn3C)C
ACDLabs 12.01c1(nc2c(n1)ccc(C)n2)NCc3cc(C)nn3C
Name:N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).