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BioLiP

PDB CCD ID: LB3
Number of entries in BioLiP: 1
Chemical formula: C18 H18 F2 N6 O3
InChI: InChI=1S/C18H18F2N6O3/c19-9-2-1-7(5-10(9)20)8-3-4-22-18-25-11-15(21)23-6-24-16(11)26(18)17-13(28)12(27)14(8)29-17/h1-2,5-6,8,12-14,17,27-28H,3-4H2,(H,22,25)(H2,21,23,24)/t8-,12+,13-,14-,17-/m1/s1
InChIKey: JZKFSFVCJQMNFZ-TXXSDKCWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2CCNc3nc4c(ncnc4n3C5C(C(C2O5)O)O)N)F)F
ACDLabs 12.01Fc1ccc(cc1F)C1CCNc2nc3c(N)ncnc3n2C2OC1C(O)C2O
OpenEye OEToolkits 2.0.7c1cc(c(cc1[C@H]2CCNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@@H]2O5)O)O)N)F)F
CACTVS 3.385Nc1ncnc2n3[CH]4O[CH]([CH](O)[CH]4O)[CH](CCNc3nc12)c5ccc(F)c(F)c5
CACTVS 3.385Nc1ncnc2n3[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)[C@H](CCNc3nc12)c5ccc(F)c(F)c5
Name:(9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol
ChEMBL: CHEMBL5178474
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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