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BioLiP

PDB CCD ID: JYM
Number of entries in BioLiP: 2
Chemical formula: C13 H16 F3 N5 O
InChI: InChI=1S/C13H16F3N5O/c14-13(15,16)11-18-8-9(19-11)20-12(17)21-10(8)22-6-7-4-2-1-3-5-7/h7H,1-6H2,(H3,17,18,19,20,21)
InChIKey: DMTNMDIKSMRUDA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CCC(CC1)COc2c3c([nH]c(n3)C(F)(F)F)nc(n2)N
CACTVS 3.385Nc1nc2[nH]c(nc2c(OCC3CCCCC3)n1)C(F)(F)F
ACDLabs 12.01FC(F)(F)c3nc2c(nc(nc2OCC1CCCCC1)N)n3
Name:6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-amine
ChEMBL: CHEMBL3110222
ZINC: ZINC000095920870
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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