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BioLiP

PDB CCD ID: JUD
Number of entries in BioLiP: 4
Chemical formula: C58 H104 F3 N O9
InChI: InChI=1S/C58H104F3NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(65)62-49(53(66)50(64)38-36-34-32-30-28-16-14-12-10-8-6-4-2)46-70-57-55(68)54(67)56(51(44-63)71-57)69-45-47-40-42-48(43-41-47)58(59,60)61/h40-43,49-51,53-57,63-64,66-68H,3-39,44-46H2,1-2H3,(H,62,65)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
InChIKey: HWUZATREPHXBRD-VSVWWTSQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(OC(C(C(C1O)O)OCc2ccc(cc2)C(F)(F)F)CO)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(cc2)C(F)(F)F)O)O)C(C(CCCCCCCCCCCCCC)O)O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCc2ccc(cc2)C(F)(F)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(cc2)C(F)(F)F)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(cc2)C(F)(F)F)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Name:N-{(2S,3S,4R)-3,4-dihydroxy-1-[(4-O-{[4-(trifluoromethyl)phenyl]methyl}-alpha-D-galactopyranosyl)oxy]octadecan-2-yl}hexacosanamide
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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