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BioLiP

PDB CCD ID: F61
Number of entries in BioLiP: 4
Chemical formula: C35 H69 N O9
InChI: InChI=1S/C35H69NO9/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-28(38)31(40)27(36-30(39)24-22-20-18-12-10-8-6-4-2)26-44-35-34(43)33(42)32(41)29(25-37)45-35/h27-29,31-35,37-38,40-43H,3-26H2,1-2H3,(H,36,39)/t27-,28+,29+,31-,32-,33-,34+,35-/m0/s1
InChIKey: XAGHGLSSJDVTMX-NOUVZJLJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCC)O)O
ACDLabs 12.01C(OC1C(C(C(C(O1)CO)O)O)O)C(NC(CCCCCCCCCC)=O)C(C(O)CCCCCCCCCCCCCC)O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCC)O)O
CACTVS 3.385CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC
Name:N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
ChEMBL: CHEMBL3265155
ZINC: ZINC000169346889
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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