SEQ2FUN

BioLiP

PDB CCD ID: K4A
Number of entries in BioLiP: 2
Chemical formula: C23 H26 N10 O
InChI: InChI=1S/C23H26N10O/c1-4-32-14(2)16(12-27-32)20-28-18-21(30(20)3)25-13-26-22(18)31-10-7-15(8-11-31)33-17-6-5-9-24-19(17)29-23(33)34/h5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H,24,29,34)
InChIKey: WRPLWRLROFHFJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCn1c(c(cn1)c2nc3c(n2C)ncnc3N4CCC(CC4)N5c6cccnc6NC5=O)C
CACTVS 3.385CCn1ncc(c1C)c2nc3c(ncnc3n2C)N4CCC(CC4)N5C(=O)Nc6ncccc56
ACDLabs 12.01n1(c6c(nc1c2c(C)n(nc2)CC)c(N3CCC(CC3)N4c5c(NC4=O)nccc5)ncn6)C
Name:1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
ChEMBL: CHEMBL4447337
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).