SEQ2FUN

BioLiP

PDB CCD ID: OU9
Number of entries in BioLiP: 1
Chemical formula: C23 H46 N O7 P
InChI: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m0/s1
InChIKey: NOVZJYYJYIFXJC-DYYZXQNHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COP(=O)(O)OCCN
OpenEye OEToolkits 3.1.0.0CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN
CACTVS 3.385CCCCCCCCC=CCCCCCCCC(=O)O[CH](CO)CO[P](O)(=O)OCCN
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)CO[P](O)(=O)OCCN
Name:[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-oxidanyl-propan-2-yl] (~{Z})-octadec-9-enoate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).