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BioLiP

PDB CCD ID: 2H1
Number of entries in BioLiP: 2
Chemical formula: C25 H24 N6 O
InChI: InChI=1S/C25H24N6O/c1-15(2)31-25-21(24(26)27-14-28-25)23(30-31)19-11-16(3)22-18(12-19)9-10-20(29-22)32-13-17-7-5-4-6-8-17/h4-12,14-15H,13H2,1-3H3,(H2,26,27,28)
InChIKey: QJSJMPRJBAGLJO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc2c1nc(cc2)OCc3ccccc3)c4c5c(ncnc5n(n4)C(C)C)N
CACTVS 3.385CC(C)n1nc(c2cc(C)c3nc(OCc4ccccc4)ccc3c2)c5c(N)ncnc15
ACDLabs 12.01n1c(c2c(nc1)n(nc2c5cc4ccc(OCc3ccccc3)nc4c(c5)C)C(C)C)N
Name:3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ZINC: ZINC000098208173
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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