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BioLiP

PDB CCD ID: P3H
Number of entries in BioLiP: 3
Chemical formula: C35 H63 O13 P
InChI: InChI=1S/C35H63O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h14-15,17-18,27,30-35,38-42H,3-13,16,19-26H2,1-2H3,(H,43,44)/b15-14-,18-17-/t27-,30-,31-,32+,33-,34-,35-/m1/s1
InChIKey: YESDZPSNSSEMJX-BCWHKXFCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCC/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
CACTVS 3.385CCCCCCCC\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCC)CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7CCCCCCCCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
CACTVS 3.385CCCCCCCCC=CCC=CCCCC(=O)O[CH](COC(=O)CCCCCCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
Name:[(2~{R})-1-nonanoyloxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z})-heptadeca-5,8-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).
  • 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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