SEQ2FUN

BioLiP

PDB CCD ID: 971
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N8 O
InChI: InChI=1S/C20H24N8O/c1-26-9-10-28(13-19(26)29)18-11-14-16(12-22-18)24-25-20(14)15-3-2-4-17(23-15)27-7-5-21-6-8-27/h2-4,11-12,21H,5-10,13H2,1H3,(H,24,25)
InChIKey: WPAGZAPRFWIYJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCN(CC1=O)c2cc3c(cn2)[nH]nc3c4cccc(n4)N5CCNCC5
CACTVS 3.385CN1CCN(CC1=O)c2cc3c([nH]nc3c4cccc(n4)N5CCNCC5)cn2
ACDLabs 12.01C5(CN(c1ncc2c(c1)c(nn2)c3cccc(n3)N4CCNCC4)CCN5C)=O
Name:1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one;
Cpd1
ChEMBL: CHEMBL3918297
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).