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BioLiP

PDB CCD ID: B0Z
Number of entries in BioLiP: 1
Chemical formula: C15 H16 F3 N3 O5
InChI: InChI=1S/C15H16F3N3O5/c16-15(17,18)7-3-1-6(2-4-7)13-19-14(21-20-13)12-11(25)10(24)9(23)8(5-22)26-12/h1-4,8-12,22-25H,5H2,(H,19,20,21)/t8-,9-,10+,11-,12-/m1/s1
InChIKey: DRGPMAPBLAZFLD-RMPHRYRLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(F)(F)F
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O)C(F)(F)F
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)C(F)(F)F
Name:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
ChEMBL: CHEMBL3237968
ZINC: ZINC000169311033
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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