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BioLiP

PDB CCD ID: C88
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N6 O
InChI: InChI=1S/C19H24N6O/c1-12-9-14(3-4-15(12)26-2)17-16-18(20)22-11-23-19(16)25(24-17)10-13-5-7-21-8-6-13/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H2,20,22,23)
InChIKey: MQULVMDBNSSIMR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1C)c2nn(CC3CCNCC3)c4ncnc(N)c24
ACDLabs 12.01n1c(c2c(nc1)n(nc2c3ccc(OC)c(c3)C)CC4CCNCC4)N
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OC)c2c3c(ncnc3n(n2)CC4CCNCC4)N
Name:3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL2030558
ZINC: ZINC000084669858
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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