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BioLiP

PDB CCD ID: ELM
Number of entries in BioLiP: 3
Chemical formula: C38 H66 N2 O10
InChI: InChI=1S/C38H66N2O10/c1-2-3-4-5-6-7-8-9-16-23-33(44)40-29(27-49-38-37(48)36(47)35(46)31(26-41)50-38)34(45)30(42)22-18-24-32(43)39-25-17-11-10-13-19-28-20-14-12-15-21-28/h12,14-15,20-21,29-31,34-38,41-42,45-48H,2-11,13,16-19,22-27H2,1H3,(H,39,43)(H,40,44)/t29-,30+,31+,34-,35-,36-,37+,38-/m0/s1
InChIKey: IUMALAAYPYPBAP-RYYFEHCXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O
CACTVS 3.385CCCCCCCCCCCC(=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
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(=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 3.385CCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2
ACDLabs 12.01C(CCCCCCCCCC)C(NC(C(O)C(O)CCCC(=O)NCCCCCCc1ccccc1)COC2OC(C(C(C2O)O)O)CO)=O
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)tetra hydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanamide;
aGSA[12,6P]
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)(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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