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BioLiP

PDB CCD ID: Y3J
Number of entries in BioLiP: 6
Chemical formula: C10 H11 F2 N5 O3
InChI: InChI=1S/C10H11F2N5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-7,10,18-19H,(H2,13,14,15)/t4-,5-,6-,10+/m0/s1
InChIKey: YQLJSFYLQCBEKY-AVGUDYQDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(F)F)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C(F)F)[C@@H](O)[C@@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)C(F)F)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](C(F)F)[CH](O)[CH]3O
Name:5,5-DIFLUOROMETHYL ADENOSINE
ZINC: ZINC000078038700
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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