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BioLiP

PDB CCD ID: JU4
Number of entries in BioLiP: 2
Chemical formula: C57 H103 Cl2 N O9
InChI: InChI=1S/C57H103Cl2NO9/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(63)60-49(53(64)50(62)38-36-34-32-30-28-16-14-12-10-8-6-4-2)45-68-57-55(66)54(65)56(51(43-61)69-57)67-44-46-40-41-47(58)48(59)42-46/h40-42,49-51,53-57,61-62,64-66H,3-39,43-45H2,1-2H3,(H,60,63)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
InChIKey: FTJOYTBQNUIIIT-VSVWWTSQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(c(c2)Cl)Cl)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(c(c2)Cl)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
ACDLabs 12.01C2(OCc1cc(Cl)c(Cl)cc1)C(OC(C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CO
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(Cl)c(Cl)c2)[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(Cl)c(Cl)c2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Name:N-[(2S,3S,4R)-1-({4-O-[(3,4-dichlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-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).
  • 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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