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BioLiP

PDB CCD ID: IHE
Number of entries in BioLiP: 1
Chemical formula: C19 H28 N8
InChI: InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
InChIKey: OGODDSLNRULSMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N
ACDLabs 10.04N#Cc2nc1n(cnc1c(n2)NC3CCCCC3)CCN4CCN(CC4)C
CACTVS 3.341CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N
Name:6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE;
NVP-ABE854
ChEMBL: CHEMBL363847
DrugBank: DB07965
ZINC: ZINC000022932245
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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