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BioLiP

PDB CCD ID: 8L8
Number of entries in BioLiP: 2
Chemical formula: C21 H24 O5
InChI: InChI=1S/C21H24O5/c22-13-18-20(24)21(25)19(23)17(26-18)8-4-5-14-9-11-16(12-10-14)15-6-2-1-3-7-15/h1-7,9-12,17-25H,8,13H2/b5-4-/t17-,18-,19-,20-,21-/m1/s1
InChIKey: LCHHZYSXLCTOOA-HUGGVCKESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)/C=C\C[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.385OC[CH]1O[CH](CC=Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@H](C\C=C/c2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)C=CCC3C(C(C(C(O3)CO)O)O)O
Name:(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(Z)-3-(4-phenylphenyl)prop-2-enyl]oxane-3,4,5-triol
ZINC: ZINC000584905500
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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