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BioLiP

PDB CCD ID: EM4
Number of entries in BioLiP: 5
Chemical formula: C52 H94 N2 O10
InChI: InChI=1S/C52H94N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-37-47(58)54-43(41-63-52-51(62)50(61)49(60)45(40-55)64-52)48(59)44(56)36-32-38-46(57)53-39-31-25-24-27-33-42-34-28-26-29-35-42/h26,28-29,34-35,43-45,48-52,55-56,59-62H,2-25,27,30-33,36-41H2,1H3,(H,53,57)(H,54,58)/t43-,44+,45+,48-,49-,50-,51+,52-/m0/s1
InChIKey: CDZMLEFFZGLIAZ-PWIBDSRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=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 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=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
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2
ACDLabs 12.01C(C(NC(C(O)C(O)CCCC(=O)NCCCCCCc1ccccc1)COC2OC(CO)C(O)C(O)C2O)=O)CCCCCCCCCCCCCCCCCCCCCCCC
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]hexacosanamide;
aGSA[26,6P]
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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