SEQ2FUN

BioLiP

PDB CCD ID: A1A0P
Number of entries in BioLiP: 270
Chemical formula: C38 H74 N O8 P
InChI: InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h15,17,36H,3-14,16,18-35,39H2,1-2H3,(H,42,43)/b17-15-/t36-/m1/s1
InChIKey: STZSQXAKBIOPFK-HZVSPZAISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NCCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)COP(=O)(O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)CO[P](O)(=O)OCCN
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCCC)CO[P](O)(=O)OCCN
Name:(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-heptadec-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).