SEQ2FUN

BioLiP

PDB CCD ID: A1EZJ
Number of entries in BioLiP: 6
Chemical formula: C37 H72 N O10 P
InChI: InChI=1S/C37H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32,38H2,1-2H3,(H,41,42)(H,43,44)/t33-,34-/m1/s1
InChIKey: YMQHGFKMTUEJFL-KKLWWLSJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](C(=O)O)N
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCC)CO[P](O)(=O)OC[CH](N)C(O)=O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[P](O)(=O)OC[C@@H](N)C(O)=O
Name:(2~{R})-2-azanyl-3-[[(2~{R})-2-hexadecanoyloxy-3-pentadecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
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).