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BioLiP

PDB CCD ID: XKJ
Number of entries in BioLiP: 3
Chemical formula: C18 H36 O6
InChI: InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1
InChIKey: PYIDGJJWBIBVIA-UYTYNIKBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01C(O)C1C(C(O)C(C(O1)OCCCCCCCCCCCC)O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.385CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Name:dodecyl beta-D-glucopyranoside
ChEMBL: CHEMBL4068837
ZINC: ZINC000095713698
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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