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BioLiP

PDB CCD ID: Z64
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N7 O
InChI: InChI=1S/C18H21N7O/c1-12-13(15(24-23-12)14-7-5-9-26-14)6-3-4-8-25(2)18-16-17(20-10-19-16)21-11-22-18/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,23,24)(H,19,20,21,22)
InChIKey: PBUASXAIYKZEKU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c([nH]n1)c2ccco2)CCCCN(C)c3c4c(nc[nH]4)ncn3
CACTVS 3.341CN(CCCCc1c(C)n[nH]c1c2occc2)c3ncnc4nc[nH]c34
ACDLabs 10.04n1c(c(c(n1)c2occc2)CCCCN(c4ncnc3ncnc34)C)C
Name:N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-methyl-7H-purin-6-amine
ChEMBL: CHEMBL1236930
ZINC: ZINC000058650871
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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