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BioLiP

PDB CCD ID: A1ATG
Number of entries in BioLiP: 6
Chemical formula: C40 H65 O10 P
InChI: InChI=1S/C40H65O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,13-18,25,27,30,32,37-38,41-42H,3-4,9-12,19-24,26,28-29,31,33-36H2,1-2H3,(H,45,46)/b7-5+,8-6+,15-13-,16-14+,18-17+,27-25+,32-30+/t37-,38+/m1/s1
InChIKey: QWNODTQZPQWNIK-WKOXGUCKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CC\C=C\CCC\C=C\C=C/CC\C=C\CC)\C=C\CCCCC\C=C\CC\C=C\CC
OpenEye OEToolkits 2.0.7CCC=CCCC=CCCCCCC=CC(=O)OC(COC(=O)CCC=CCCCC=CC=CCCC=CCC)COP(=O)(O)OCC(CO)O
OpenEye OEToolkits 2.0.7CC/C=C/CC/C=C/CCCCC/C=C/C(=O)O[C@@H](COC(=O)CC/C=C/CCC/C=C/C=C\CC/C=C/CC)COP(=O)(O)OC[C@@H](CO)O
CACTVS 3.385CCC=CCCC=CCCCCCC=CC(=O)O[CH](COC(=O)CCC=CCCCC=CC=CCCC=CCC)CO[P](O)(=O)OC[CH](O)CO
CACTVS 3.385CC/C=C/CC\C=C\CCCCC\C=C\C(=O)O[C@@H](COC(=O)CC/C=C/CCC\C=C\C=C/CC/C=C/CC)CO[P](O)(=O)OC[C@H](O)CO
Name:(2S)-3-{[(R)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(2E,9E,13E)-hexadeca-2,9,13-trienoyl]oxy}propyl (4E,9E,11Z,15E)-octadeca-4,9,11,15-tetraenoate
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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