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BioLiP

PDB CCD ID: E87
Number of entries in BioLiP: 3
Chemical formula: C44 H85 N O6 S
InChI: InChI=1S/C44H85NO6S/c1-4-7-10-13-16-18-20-22-25-28-31-34-43(48)50-37-41(51-44(49)35-32-29-26-23-21-19-17-14-11-8-5-2)39-52-38-40(36-46)45-42(47)33-30-27-24-15-12-9-6-3/h40-41,46H,4-39H2,1-3H3,(H,45,47)/t40-,41-/m1/s1
InChIKey: XFKPIMKYVGTUPF-GYOJGHLZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(CCCCCCCC)C(NC(CO)CSCC(OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCC(=O)OCC(CSCC(CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC(=O)OC[CH](CSC[CH](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC
Name:(2R)-3-{[(2R)-2-(decanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl ditetradecanoate
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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