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BioLiP

PDB CCD ID: UWB
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N6 O
InChI: InChI=1S/C23H26N6O/c1-2-30-19-6-5-16-3-4-17(11-18(16)12-19)21-20-22(24)26-14-27-23(20)29(28-21)13-15-7-9-25-10-8-15/h3-6,11-12,14-15,25H,2,7-10,13H2,1H3,(H2,24,26,27)
InChIKey: KMHCRQINFJTBPW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOc1ccc2ccc(cc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N
CACTVS 3.385CCOc1ccc2ccc(cc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3cc(OCC)ccc3cc4)CC5CCNCC5)N
Name:3-(7-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ZINC: ZINC000212415225
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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