SEQ2FUN

BioLiP

PDB CCD ID: 85I
Number of entries in BioLiP: 18
Chemical formula: C35 H70 N O8 P
InChI: InChI=1S/C35H70NO8P/c1-31(2)24-20-16-12-8-6-10-14-18-22-26-33(37)41-30-35(44-45(39,40)42-29-28-36-5)43-34(38)27-23-19-15-11-7-9-13-17-21-25-32(3)4/h31-32,35-36H,6-30H2,1-5H3,(H,39,40)/t35-/m1/s1
InChIKey: JRBIDHJPLMRMHE-PGUFJCEWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCCO[P](O)(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
OpenEye OEToolkits 2.0.7CC(C)CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCC(C)C)OP(=O)(O)OCCNC
CACTVS 3.385CNCCO[P](O)(=O)O[CH](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
OpenEye OEToolkits 2.0.7CC(C)CCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCC(C)C)OP(=O)(O)OCCNC
Name:[(2~{R})-2-[2-(methylamino)ethoxy-oxidanyl-phosphoryl]oxy-2-(13-methyltetradecanoyloxy)ethyl] 13-methyltetradecanoate
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).