SEQ2FUN

BioLiP

PDB CCD ID: A1EC8
Number of entries in BioLiP: 2
Chemical formula: C42 H73 N5 O6
InChI: InChI=1S/C42H73N5O6/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25-28-31-40(50)44-37(35-48)39(49)30-27-24-21-18-15-12-11-14-17-20-23-26-29-34-43-36-32-33-38(47(51)52)42-41(36)45-53-46-42/h27,30,32-33,37,39,43,48-49H,2-26,28-29,31,34-35H2,1H3,(H,44,50)/b30-27+/t37-,39+/m0/s1
InChIKey: VBDLKCVULNLCGA-HVRWNUQKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-])O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-])O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O)C=CCCCCCCCCCCCCCNc1ccc(c2nonc12)[N+]([O-])=O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCNc1ccc(c2nonc12)[N+]([O-])=O
Name:~{N}-[(~{E},2~{S},3~{R})-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1,3-bis(oxidanyl)octadec-4-en-2-yl]octadecanamide;
1246303-04-7
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).