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BioLiP

PDB CCD ID: 26R
Number of entries in BioLiP: 1
Chemical formula: C19 H29 N O6
InChI: InChI=1S/C19H29NO6/c1-10(2)13-6-4-12(5-7-13)8-11(3)18(25)20-19-17(24)16(23)15(22)14(9-21)26-19/h4-7,10-11,14-17,19,21-24H,8-9H2,1-3H3,(H,20,25)/t11-,14-,15-,16+,17-,19-/m1/s1
InChIKey: HJOFLVJJICDECE-YMZRVSMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)CC(C)C(=O)NC2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 1.7.6C[C@H](Cc1ccc(cc1)C(C)C)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.385CC(C)c1ccc(C[C@@H](C)C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
ACDLabs 12.01O=C(NC1OC(C(O)C(O)C1O)CO)C(C)Cc2ccc(cc2)C(C)C
CACTVS 3.385CC(C)c1ccc(C[CH](C)C(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
Name:N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-beta-D-glucopyranosylamine
ZINC: ZINC000098208099
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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