SEQ2FUN

BioLiP

PDB CCD ID: 3LY
Number of entries in BioLiP: 1
Chemical formula: C39 H80 N2 O6 P
InChI: InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30-/t37-,38+/m1/s1
InChIKey: RWKUXQNLWDTSLO-OPXWDTKOSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](/C=C\CCCCCCCCCCCCC)O
ACDLabs 12.01C[N+](C)(C)CCOP(O)(=O)OCC(NC(=O)CCCCCCCCCCCCCCC)C(O)/C=C\CCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)N[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@@H](O)\C=C/CCCCCCCCCCCCC
Name:[(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate
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).