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BioLiP Library

PDB CCD ID: KON
Number of entries in BioLiP: 1
Chemical formula: C20 H17 F3 I N3 O4 S
InChI: InChI=1S/C20H17F3IN3O4S/c21-12-4-9(5-13(22)16(12)23)14-7-27(26-25-14)17-18(29)15(8-28)31-20(19(17)30)32-11-3-1-2-10(24)6-11/h1-7,15,17-20,28-30H,8H2/t15-,17+,18+,19-,20-/m1/s1
InChIKey: IJLSMJUIROKJFU-DABHTEOTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](Sc2cccc(I)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
CACTVS 3.385OC[C@H]1O[C@H](Sc2cccc(I)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)I)S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)I)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O
Name:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(3-iodanylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
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)(download the PDF file).
  • 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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