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BioLiP

PDB CCD ID: SRV
Number of entries in BioLiP: 2
Chemical formula: C45 H84 O11
InChI: InChI=1S/C45H84O11/c1-4-6-8-10-12-13-14-15-16-17-18-19-25-29-33-39(47)55-37(35-54-45-42(50)40(48)41(49)43(56-45)44(51)52)34-53-38(46)32-28-24-21-20-23-27-31-36(3)30-26-22-11-9-7-5-2/h36-37,40-43,45,48-50H,4-35H2,1-3H3,(H,51,52)/t36-,37+,40-,41-,42+,43-,45-/m0/s1
InChIKey: GTQHUJVSZUDBBM-ASILJYLZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)C(=O)O)O)O)O)COC(=O)CCCCCCCCC(C)CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCC(=O)O[CH](CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O)COC(=O)CCCCCCCC[CH](C)CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC
ACDLabs 12.01OC1C(O)C(O)C(OC1C(O)=O)OCC(COC(=O)CCCCCCCCC(CCCCCCCC)C)OC(=O)CCCCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC
Name:(2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid
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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