SEQ2FUN

BioLiP

PDB CCD ID: V8P
Number of entries in BioLiP: 3
Chemical formula: C40 H79 N O9
InChI: InChI=1S/C40H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)29-36(45)41-33(31-49-40-39(48)38(47)37(46)35(30-42)50-40)34(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-35,37-40,42-44,46-48H,3-31H2,1-2H3,(H,41,45)/t32-,33+,34-,35-,37+,38+,39-,40+/m1/s1
InChIKey: BIVDLWPPMIZENJ-OGMOURDSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCC(CC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCC)O)O
ACDLabs 12.01C(CCCCCCCCCCCCC(C(COC1C(C(O)C(C(O1)CO)O)O)NC(=O)CC(CCCCCCCCCCCCCC)O)O)C
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCC)O)O
CACTVS 3.385CCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC[CH](O)CC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCC
Name:(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide
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).