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BioLiP

PDB CCD ID: 33I
Number of entries in BioLiP: 1
Chemical formula: C17 H19 Cl N6 O
InChI: InChI=1S/C17H19ClN6O/c1-17(19)5-7-24(8-6-17)16-20-14-12(15(25)21-16)13(22-23-14)10-3-2-4-11(18)9-10/h2-4,9H,5-8,19H2,1H3,(H2,20,21,22,23,25)
InChIKey: HUNGUHBTUFJLAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(N)CCN(CC1)C2=Nc3[nH]nc(c4cccc(Cl)c4)c3C(=O)N2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4)Cl)C(=O)N2)N
ACDLabs 12.01CC1(N)CCN(CC1)C1=Nc2[NH]nc(c2C(=O)N1)c1cccc(Cl)c1
Name:6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBL: CHEMBL5196693
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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