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BioLiP

PDB CCD ID: FC8
Number of entries in BioLiP: 2
Chemical formula: C19 H24 Cl N7
InChI: InChI=1S/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15+/m0/s1
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCn1cnc2c1nc(nc2Nc3cccc(c3)Cl)NC4CCCCC4N
OpenEye OEToolkits 2.0.6CCn1cnc2c1nc(nc2Nc3cccc(c3)Cl)N[C@@H]4CCCC[C@@H]4N
CACTVS 3.385CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[CH]4CCCC[CH]4N)nc12
CACTVS 3.385CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]4CCCC[C@@H]4N)nc12
Name:~{N}2-[(1~{R},2~{S})-2-azanylcyclohexyl]-~{N}6-(3-chlorophenyl)-9-ethyl-purine-2,6-diamine
ChEMBL: CHEMBL367625
ZINC: ZINC000002583998
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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