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BioLiP

PDB CCD ID: J4E
Number of entries in BioLiP: 1
Chemical formula: C21 H22 F N3 O4 S
InChI: InChI=1S/C21H22FN3O4S/c1-12-2-8-15(9-3-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-4-6-14(22)7-5-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
InChIKey: LEJGTTBPRKJROI-IFLJBQAJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)cc4)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccc(cc4)F)O
CACTVS 3.385Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)cc4)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(cc4)F)O
Name:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
ChEMBL: CHEMBL4101888
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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