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BioLiP

PDB CCD ID: JE4
Number of entries in BioLiP: 2
Chemical formula: C18 H20 Cl2 N6 O
InChI: InChI=1S/C18H20Cl2N6O/c1-18(21)6-8-26(9-7-18)17-22-15-12(16(27)25(17)2)14(23-24-15)10-4-3-5-11(19)13(10)20/h3-5H,6-9,21H2,1-2H3,(H,23,24)
InChIKey: MSUDNEADKNPNRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(N)CC4
OpenEye OEToolkits 2.0.6CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4Cl)Cl)C(=O)N2C)N
ACDLabs 12.01c13c(nnc1c2c(c(Cl)ccc2)Cl)N=C(N(C3=O)C)N4CCC(C)(CC4)N
Name:6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBL: CHEMBL4469071
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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