SEQ2FUN

BioLiP

PDB CCD ID: A1H5A
Number of entries in BioLiP: 1
Chemical formula: C22 H27 F3 N6 O4
InChI: InChI=1S/C22H27F3N6O4/c1-22(2,3)31-8-12(26-29-31)7-16-21(34-4)19(20(33)17(10-32)35-16)30-9-15(27-28-30)11-5-13(23)18(25)14(24)6-11/h5-6,8-9,16-17,19-21,32-33H,7,10H2,1-4H3/t16-,17-,19+,20+,21+/m1/s1
InChIKey: ZPKMHNWTYSMRDV-XPSJOHQASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)n1cc(nn1)CC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OC
CACTVS 3.385CO[CH]1[CH](Cc2cn(nn2)C(C)(C)C)O[CH](CO)[CH](O)[CH]1n3cc(nn3)c4cc(F)c(F)c(F)c4
OpenEye OEToolkits 2.0.7CC(C)(C)n1cc(nn1)C[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OC
CACTVS 3.385CO[C@H]1[C@@H](Cc2cn(nn2)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1n3cc(nn3)c4cc(F)c(F)c(F)c4
Name:(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1-~{tert}-butyl-1,2,3-triazol-4-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).