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BioLiP

PDB CCD ID: JU0
Number of entries in BioLiP: 1
Chemical formula: C19 H16 Br F3 N4 O4 S
InChI: InChI=1S/C19H16BrF3N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2/t14-,16+,17+,18-,19-/m1/s1
InChIKey: FNCLKJPMEFPXOR-QFACEVIFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
OpenEye OEToolkits 2.0.7c1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C3O)Sc4cc(cnc4)Br)CO)O
OpenEye OEToolkits 2.0.7c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)Sc4cc(cnc4)Br)CO)O
CACTVS 3.385OC[CH]1O[CH](Sc2cncc(Br)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
Name:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(5-bromanylpyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol;
5-Bromopyridin-3-yl 3-deoxy-3-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-alpha-D-galactopyranoside
ChEMBL: CHEMBL5182222
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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