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BioLiP

PDB CCD ID: 26W
Number of entries in BioLiP: 1
Chemical formula: C18 H27 N O6
InChI: InChI=1S/C18H27NO6/c1-3-11-4-6-12(7-5-11)10(2)8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h4-7,10,13,15-18,20,22-24H,3,8-9H2,1-2H3,(H,19,21)/t10-,13-,15-,16+,17-,18-/m1/s1
InChIKey: HOHFTRIQTPLVFO-JJLIPNPMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1ccc(cc1)[CH](C)CC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6CCc1ccc(cc1)C(C)CC(=O)NC2C(C(C(C(O2)CO)O)O)O
ACDLabs 12.01O=C(NC1OC(C(O)C(O)C1O)CO)CC(c2ccc(cc2)CC)C
OpenEye OEToolkits 1.7.6CCc1ccc(cc1)[C@H](C)CC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.385CCc1ccc(cc1)[C@H](C)CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Name:N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine
ChEMBL: CHEMBL3322327
ZINC: ZINC000098208101
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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