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BioLiP

PDB CCD ID: 3IY
Number of entries in BioLiP: 1
Chemical formula: C50 H91 N O8 P
InChI: InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-15-13-11-9-7-2/h8,10,14,16,25-26,28-29,31-32,48H,6-7,9,11-13,15,17-24,27,30,33-47H2,1-5H3/p+1/b10-8-,16-14-,26-25-,29-28-,32-31-/t48-/m1/s1
InChIKey: JZJDDTSQGYPVAU-XFFLUJDDSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCCCCCC=CCC=CCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCC/C=C\C/C=C\CC
CACTVS 3.385CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCCCCCC=CCC=CCC
ACDLabs 12.01C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCC/C=C\C/C=C\CC
CACTVS 3.385CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C/C=C\C\C=C/CCCCCCCC\C=C/C\C=C/CC
Name:[(2~{R})-1-dodecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] (8~{Z},11~{Z},14~{Z},24~{Z},27~{Z})-triaconta-8,11,14,24,27-pentaenoate
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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