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BioLiP

PDB CCD ID: B5A
Number of entries in BioLiP: 3
Chemical formula: C11 H16 N6
InChI: InChI=1S/C11H16N6/c12-10-9-5-16-17(11(9)15-7-14-10)6-8-1-3-13-4-2-8/h5,7-8,13H,1-4,6H2,(H2,12,14,15)
InChIKey: WIWYTHZSXOQVGK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c2c(ncnc2n(n1)CC3CCNCC3)N
CACTVS 3.370Nc1ncnc2n(CC3CCNCC3)ncc12
ACDLabs 12.01n1c(c2c(nc1)n(nc2)CC3CCNCC3)N
Name:1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL2030559
ZINC: ZINC000084669498
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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