SEQ2FUN

BioLiP

PDB CCD ID: 0LD
Number of entries in BioLiP: 4
Chemical formula: C20 H20 N5 O7 P
InChI: InChI=1S/C20H20N5O7P/c1-12-18(26)16(14(8-21-12)11-32-33(29,30)31)9-22-17-7-13-10-24(15-5-3-2-4-6-15)23-19(13)25(28)20(17)27/h2-8,10,22,26,28H,9,11H2,1H3,(H2,29,30,31)
InChIKey: FBCNGBFCTRTRCW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2cn(nc2N(O)C3=O)c4ccccc4)C
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cn(nc3N(O)C2=O)c4ccccc4)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C2=O)O)c4ccccc4)O
Name:(5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
ZINC: ZINC000098207829
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).