SEQ2FUN

BioLiP

PDB CCD ID: 68X
Number of entries in BioLiP: 1
Chemical formula: C22 H39 N O6
InChI: InChI=1S/C22H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)23-19-21(27)20(26)17(16-24)29-22(19)28/h7-8,14-15,17,19-22,24,26-28H,2-6,9-13,16H2,1H3,(H,23,25)/b8-7+,15-14-/t17-,19-,20+,21+,22+/m0/s1
InChIKey: BQDHAOHXPSOCQH-OQVMBZPUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCC=CCCCCCC=CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CCCCCC/C=C/CCCCC/C=C\C(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[C@H]1O)CO)O)O
OpenEye OEToolkits 2.0.7CCCCCCC=CCCCCCC=CC(=O)NC1C(C(C(OC1O)CO)O)O
CACTVS 3.385CCCCCC\C=C\CCCCC\C=C/C(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O
Name:(2~{Z},9~{E})-~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]hexadeca-2,9-dienamide
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).