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BioLiP

PDB CCD ID: 3WM
Number of entries in BioLiP: 2
Chemical formula: C39 H76 O5
InChI: InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37-42H,3-18,23-36H2,1-2H3/b21-19-,22-20+/t37-,38+,39-/m0/s1
InChIKey: OBURSNHVDFVKSA-YKKXEANNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCC\C=C/CCCCCC[C@H](O)OC[C@H](CO)O[C@H](O)CCCCCC/C=C/CCCCCCCCC
ACDLabs 12.01OC(OC(COC(O)CCCCCC\C=C/CCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCC=CCCCCCCC(O)OCC(CO)OC(CCCCCCC=CCCCCCCCCC)O
OpenEye OEToolkits 1.7.6CCCCCCCCC/C=C\CCCCCC[C@H](O)OC[C@H](CO)O[C@@H](CCCCCC/C=C/CCCCCCCCC)O
CACTVS 3.385CCCCCCCCCC=CCCCCCC[CH](O)OC[CH](CO)O[CH](O)CCCCCCC=CCCCCCCCCC
Name:(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
ZINC: ZINC000098208471
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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