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BioLiP Library

PDB CCD ID: I17
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N7
InChI: InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-
InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H]1CC[C@H](CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2
CACTVS 3.341N[CH]1CC[CH](CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2
ACDLabs 10.04n1c(c3ncn(c3nc1NC2CCC(N)CC2)C4CCCC4)NCc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5
Name:2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-CYCLOPENTYLPURINE
ChEMBL: CHEMBL150261
DrugBank: DB04288
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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