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BioLiP

PDB CCD ID: PJZ
Number of entries in BioLiP: 1
Chemical formula: C30 H48 O4
InChI: InChI=1S/C30H48O4/c1-4-6-8-10-12-14-15-16-18-19-21-23-25-29(31)33-27-28(3)34-30(32)26-24-22-20-17-13-11-9-7-5-2/h6,8,10,12,14-16,18-19,21,28H,4-5,7,9,11,13,17,20,22-27H2,1-3H3/b8-6+,12-10+,15-14+,18-16+,21-19+/t28-/m1/s1
InChIKey: ONKSLGBBXPETKB-WGIZECGSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)OC(C)COC(=O)CCC=CC=CC=CC=CC=CCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)OC(C)COC(=O)CC/C=C/C=C/C=C/C=C/C=C/CC
CACTVS 3.385CCCCCCCCCCCC(=O)O[C@H](C)COC(=O)CC\C=C\C=C\C=C\C=C\C=C\CC
CACTVS 3.385CCCCCCCCCCCC(=O)O[CH](C)COC(=O)CCC=CC=CC=CC=CC=CCC
ACDLabs 12.01O=C(OC(C)COC(=O)CC\C=C\C=C\C=C\C=C\C=C\CC)CCCCCCCCCCC
Name:(2R)-2-(dodecanoyloxy)propyl (4E,6E,8E,10E,12E)-pentadeca-4,6,8,10,12-pentaenoate
ZINC: ZINC000263620847
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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