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BioLiP Library

PDB CCD ID: 8JY
Number of entries in BioLiP: 2
Chemical formula: C28 H47 O13 P
InChI: InChI=1S/C28H47O13P/c1-4-7-10-13-16-22(30)40-27-25(33)23(31)24(32)26(34)28(27)41-42(35,36)38-19-20(18-37-17-14-11-8-5-2)39-21(29)15-12-9-6-3/h20,31-34H,4-19H2,1-3H3,(H,35,36)/t20-/m1/s1
InChIKey: JZBYPPGRAPDSFI-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCOC[CH](CO[P](O)(=O)Oc1c(O)c(O)c(O)c(O)c1OC(=O)CCCCCC)OC(=O)CCCCC
CACTVS 3.385CCCCCCOC[C@H](CO[P](O)(=O)Oc1c(O)c(O)c(O)c(O)c1OC(=O)CCCCCC)OC(=O)CCCCC
OpenEye OEToolkits 2.0.7CCCCCCC(=O)Oc1c(c(c(c(c1OP(=O)(O)OCC(COCCCCCC)OC(=O)CCCCC)O)O)O)O
OpenEye OEToolkits 2.0.7CCCCCCC(=O)Oc1c(c(c(c(c1OP(=O)(O)OC[C@@H](COCCCCCC)OC(=O)CCCCC)O)O)O)O
Name:[2-[[(2~{R})-2-hexanoyloxy-3-[(~{E})-hex-3-enoxy]propoxy]-oxidanyl-phosphoryl]oxy-3,4,5,6-tetrakis(oxidanyl)phenyl] (2~{E},4~{E})-hepta-2,4-dienoate
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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