SEQ2FUN

BioLiP

PDB CCD ID: YR2
Number of entries in BioLiP: 2
Chemical formula: C25 H26 N8 O
InChI: InChI=1S/C25H26N8O/c26-22-16-5-1-2-8-19(16)34-25(22)9-13-32(14-10-25)20-15-28-21-23(29-20)30-31-24(21)33-12-4-6-17-18(33)7-3-11-27-17/h1-3,5,7-8,11,15,22H,4,6,9-10,12-14,26H2,(H,29,30,31)/t22-/m1/s1
InChIKey: RGCGBFIARQENML-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[C@H](C3(O2)CCN(CC3)c4cnc5c(n4)[nH]nc5N6CCCc7c6cccn7)N
CACTVS 3.385N[C@@H]1c2ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncccc67)n4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(C3(O2)CCN(CC3)c4cnc5c(n4)[nH]nc5N6CCCc7c6cccn7)N
CACTVS 3.385N[CH]1c2ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncccc67)n4
ACDLabs 12.01NC1c2ccccc2OC21CCN(CC2)c1cnc2c(n[NH]c2n1)N1CCCc2ncccc21
Name:(3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine
ChEMBL: CHEMBL5314471
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).