SEQ2FUN

BioLiP

PDB CCD ID: A1INC
Number of entries in BioLiP: 10
Chemical formula: C32 H62 N O8 P
InChI: InChI=1S/C32H62NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-32(35)41-30(29-40-42(36,37)39-27-26-33)28-38-31(34)24-22-20-10-8-6-4-2/h14-15,30H,3-13,16-29,33H2,1-2H3,(H,36,37)/b15-14+/t30-/m1/s1
InChIKey: XVECMFHEJYRVGN-AJJDXVGUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC)CO[P](O)(=O)OCCN
CACTVS 3.385CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCCN
Name:[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-nonanoyloxy-propan-2-yl] (~{E})-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).