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BioLiP

PDB CCD ID: 9ZR
Number of entries in BioLiP: 61
Chemical formula: C46 H89 N O8 P
InChI: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h17,19-21,44H,6-16,18,22-43H2,1-5H3/p+1/b19-17-,21-20-/t44-/m1/s1
InChIKey: SEGJIRVRAYUSKL-YXDXVYMNSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC
CACTVS 3.385CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
ACDLabs 12.01C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
Name:[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-docos-13-enoate
ZINC: ZINC000085562226
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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