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BioLiP Library

PDB CCD ID: AQG
Number of entries in BioLiP: 4
Chemical formula: C23 H30 N6 O2
InChI: InChI=1S/C23H30N6O2/c1-3-29(4-2)22(30)17-10-12-18(13-11-17)26-23-27-20-19(24-15-25-20)21(28-23)31-14-16-8-6-5-7-9-16/h10-13,15-16H,3-9,14H2,1-2H3,(H2,24,25,26,27,28)
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
ACDLabs 12.01c12nc(nc(c1ncn2)OCC3CCCCC3)Nc4ccc(cc4)C(N(CC)CC)=O
CACTVS 3.385CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1
Name:4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide
ChEMBL: CHEMBL1802728
ZINC: ZINC000022309248
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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