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BioLiP

PDB CCD ID: KBI
Number of entries in BioLiP: 1
Chemical formula: C21 H23 F3 N6 O2
InChI: InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O[C@@H]1CC[C@H](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]5CCOC5)c3n2
ACDLabs 12.01Fc1cc(F)cc(F)c1Nc3nc2cnc(nc2n3C4CCOC4)NC5CCC(O)CC5
OpenEye OEToolkits 1.7.2c1c(cc(c(c1F)Nc2nc3cnc(nc3n2C4CCOC4)NC5CCC(CC5)O)F)F
OpenEye OEToolkits 1.7.2c1c(cc(c(c1F)Nc2nc3cnc(nc3n2[C@H]4CCOC4)NC5CCC(CC5)O)F)F
CACTVS 3.370O[CH]1CC[CH](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([CH]5CCOC5)c3n2
Name:trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol
ChEMBL: CHEMBL1950289
DrugBank: DB11798
ZINC: ZINC000102930548
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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