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BioLiP Library

PDB CCD ID: 7GJ
Number of entries in BioLiP: 1
Chemical formula: C21 H26 N6 O2
InChI: InChI=1S/C21H26N6O2/c1-27(2)20(28)15-9-6-10-16(11-15)24-21-25-18-17(22-13-23-18)19(26-21)29-12-14-7-4-3-5-8-14/h6,9-11,13-14H,3-5,7-8,12H2,1-2H3,(H2,22,23,24,25,26)
InChIKey: HZNQONMMEIJNNU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1
OpenEye OEToolkits 2.0.6CN(C)C(=O)c1cccc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
Name:3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-dimethyl-benzamide
ZINC: ZINC000584905386
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)(download the PDF file).
  • 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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