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BioLiP

PDB CCD ID: J76
Number of entries in BioLiP: 1
Chemical formula: C33 H56 N2 O10
InChI: InChI=1S/C33H56N2O10/c1-3-5-7-8-10-14-28(39)35-24(21-44-33-32(43)31(42)30(41)26(20-36)45-33)29(40)25(37)13-11-15-27(38)34-23-18-16-22(17-19-23)12-9-6-4-2/h16-19,24-26,29-33,36-37,40-43H,3-15,20-21H2,1-2H3,(H,34,38)(H,35,39)/t24-,25+,26+,29-,30-,31-,32+,33-/m0/s1
InChIKey: QRKKVWUBZQVXAZ-CQFDOILESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)Nc2ccc(cc2)CCCCC)O)O
CACTVS 3.385CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)Nc2ccc(CCCCC)cc2
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)Nc2ccc(CCCCC)cc2
ACDLabs 12.01CCCCCCCC(NC(COC1C(C(C(C(O1)CO)O)O)O)C(O)C(O)CCCC(=O)Nc2ccc(cc2)CCCCC)=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)Nc2ccc(cc2)CCCCC)O)O
Name:(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(4-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydro-2H-pyran-2-yl]oxy}octanamide;
aGSA[8,P5p]
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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