SEQ2FUN

BioLiP

PDB CCD ID: INB
Number of entries in BioLiP: 6
Chemical formula: C26 H54 N O6 P S
InChI: InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m1/s1
InChIKey: ZULTVWFLRZJENJ-AREMUKBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)OCCSC)NC(C)=O
ACDLabs 10.04O=P(OCC(NC(=O)C)COCCCCCCCCCCCCCCCCCC)(OCCSC)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCSC)NC(=O)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCCSC)NC(=O)C
CACTVS 3.341CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](O)(=O)OCCSC)NC(C)=O
Name:1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOETHYLMETHYL SULFIDE
DrugBank: DB04112
ZINC: ZINC000014881051
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).