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BioLiP

PDB CCD ID: EMG
Number of entries in BioLiP: 3
Chemical formula: C46 H82 N2 O10
InChI: InChI=1S/C46H82N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-31-41(52)48-37(35-57-46-45(56)44(55)43(54)39(34-49)58-46)42(53)38(50)30-26-32-40(51)47-33-25-19-18-21-27-36-28-22-20-23-29-36/h20,22-23,28-29,37-39,42-46,49-50,53-56H,2-19,21,24-27,30-35H2,1H3,(H,47,51)(H,48,52)/t37-,38+,39+,42-,43-,44-,45+,46-/m0/s1
InChIKey: XSVXHEMLPLUNSG-DOWKDNTMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(CCCCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(O)C(O)CCCC(=O)NCCCCCCc2ccccc2
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCCCC(=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)NCCCCCCc2ccccc2)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2
CACTVS 3.385CCCCCCCCCCCCCCCCCCCC(=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)NCCCCCCc2ccccc2
Name:N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide;
aGSA[20,6P]
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).
  • 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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