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BioLiP

PDB CCD ID: J1E
Number of entries in BioLiP: 2
Chemical formula: C25 H26 F2 N6 O5 S
InChI: InChI=1S/C25H26F2N6O5S/c26-16-5-1-3-14(7-16)19-10-32(30-28-19)9-18(35)13-39-25-24(37)22(23(36)21(12-34)38-25)33-11-20(29-31-33)15-4-2-6-17(27)8-15/h1-8,10-11,18,21-25,34-37H,9,12-13H2/t18-,21+,22-,23-,24+,25-/m0/s1
InChIKey: QSKQHLBUOMOHKU-BFBBIWCXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2cn(nn2)CC(CSC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cccc(c5)F)O)O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2cn(nn2)C[C@@H](CS[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cccc(c5)F)O)O
CACTVS 3.385OC[C@H]1O[C@@H](SC[C@@H](O)Cn2cc(nn2)c3cccc(F)c3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cccc(F)c5
CACTVS 3.385OC[CH]1O[CH](SC[CH](O)Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cccc(F)c5
Name:(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)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).
  • 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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