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BioLiP

PDB CCD ID: 2WA
Number of entries in BioLiP: 2
Chemical formula: C35 H70 O5
InChI: InChI=1S/C35H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,33-38H,3-16,19-32H2,1-2H3/b18-17+/t33-,34-,35-/m0/s1
InChIKey: YLBOKUFLARRKAJ-FAMWHJLKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCC(O)OCC(CO)OC(CCCCCCC=CCCCCCCCC)O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO)O[C@@H](CCCCCC/C=C/CCCCCCCC)O
CACTVS 3.385CCCCCCCCCCCCCC[CH](O)OC[CH](CO)O[CH](O)CCCCCCC=CCCCCCCCC
ACDLabs 12.01OC(OC(COC(O)CCCCCCCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO)O[C@H](O)CCCCCC/C=C/CCCCCCCC
Name:(1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
ZINC: ZINC000098208335
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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