SEQ2FUN

BioLiP

PDB CCD ID: YPC
Number of entries in BioLiP: 0
Chemical formula: C50 H95 N O7 S
InChI: InChI=1S/C50H95NO7S/c1-4-7-10-13-16-19-22-24-26-29-31-34-37-40-48(53)57-42-45(58-49(54)41-38-35-32-28-21-18-15-12-9-6-3)43-59-44-46(50(55)56)51-47(52)39-36-33-30-27-25-23-20-17-14-11-8-5-2/h45-46H,4-44H2,1-3H3,(H,51,52)(H,55,56)/t45-,46+/m0/s1
InChIKey: LRDSOWCGPSRBHX-CRCOQUFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](C(=O)O)NC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
ACDLabs 12.01O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCC)C(=O)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CSC[CH](NC(=O)CCCCCCCCCCCCCC)C(O)=O)OC(=O)CCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@@H](NC(=O)CCCCCCCCCCCCCC)C(O)=O)OC(=O)CCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C(=O)O)NC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
Name:S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine
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).