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BioLiP

PDB CCD ID: U61
Number of entries in BioLiP: 2
Chemical formula: C23 H23 F N6 O4
InChI: InChI=1S/C23H23FN6O4/c24-16-8-6-15(7-9-16)17-10-29(27-25-17)12-19-22(32)21(23(33)20(13-31)34-19)30-11-18(26-28-30)14-4-2-1-3-5-14/h1-11,19-23,31-33H,12-13H2/t19-,20+,21+,22-,23-/m0/s1
InChIKey: SRBNPRKOXDJHBB-NQQQLTFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@@H](Cn2cc(nn2)c3ccc(F)cc3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5ccccc5
ACDLabs 12.01c1c(ccc(c1)F)c2cn(nn2)CC3C(O)C(C(C(O3)CO)O)n4cc(nn4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cn(nn2)C3C(C(OC(C3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cn(nn2)[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O
CACTVS 3.385OC[CH]1O[CH](Cn2cc(nn2)c3ccc(F)cc3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5ccccc5
Name:2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-L-manno-heptitol
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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