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BioLiP

PDB CCD ID: U3G
Number of entries in BioLiP: 1
Chemical formula: C43 H76 N O8 P
InChI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,41H,3-10,12,14-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1
InChIKey: VFUVYNGTMNUBMF-ZRVIQYDLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CO[P](O)(=O)OCCN
ACDLabs 12.01[C@H](=CCCCCCCCC)CCCCCCCC(=O)OC(COC(CCC\C=C/CC=[C@H]CC=[C@H]C[C@H]=[C@H]CCCCC)=O)COP(O)(=O)OCCN
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C/C=C\C\C=C/C\C=C/CCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
Name:(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
ZINC: ZINC000085582853
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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