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BioLiP

PDB CCD ID: KP8
Number of entries in BioLiP: 1
Chemical formula: C20 H18 F3 N3 O4 S
InChI: InChI=1S/C20H18F3N3O4S/c21-12-6-10(7-13(22)16(12)23)14-8-26(25-24-14)17-18(28)15(9-27)30-20(19(17)29)31-11-4-2-1-3-5-11/h1-8,15,17-20,27-29H,9H2/t15-,17+,18+,19-,20-/m1/s1
InChIKey: QOSVQZAABZLGFI-DABHTEOTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)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
CACTVS 3.385OC[CH]1O[CH](Sc2ccccc2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
CACTVS 3.385OC[C@H]1O[C@H](Sc2ccccc2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
OpenEye OEToolkits 2.0.7c1ccc(cc1)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-phenylsulfanyl-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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