SEQ2FUN

BioLiP

PDB CCD ID: FJM
Number of entries in BioLiP: 2
Chemical formula: C36 H62 N2 O10
InChI: InChI=1S/C36H62N2O10/c1-2-3-4-7-14-21-31(42)38-27(25-47-36-35(46)34(45)33(44)29(24-39)48-36)32(43)28(40)20-16-22-30(41)37-23-15-9-6-5-8-11-17-26-18-12-10-13-19-26/h10,12-13,18-19,27-29,32-36,39-40,43-46H,2-9,11,14-17,20-25H2,1H3,(H,37,41)(H,38,42)/t27-,28+,29+,32-,33-,34-,35+,36-/m0/s1
InChIKey: YXTGPCVEWLUAKA-JGTBCGKBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCCCCc2ccccc2
CACTVS 3.385CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCCCc2ccccc2
OpenEye OEToolkits 2.0.6CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCCCc2ccccc2)O)O
OpenEye OEToolkits 2.0.6CCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCCCCCCc2ccccc2)O)O
ACDLabs 12.01C1(O)C(OC(C(C1O)O)OCC(C(C(CCCC(=O)NCCCCCCCCc2ccccc2)O)O)NC(=O)CCCCCCC)CO
Name:(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenyloctyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
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).