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BioLiP

PDB CCD ID: FYZ
Number of entries in BioLiP: 4
Chemical formula: C21 H22 O6
InChI: InChI=1S/C21H22O6/c22-13-17-18(23)19(24)20(25)21(27-17)26-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-3,6-11,17-25H,12-13H2/t17-,18-,19+,20+,21+/m1/s1
InChIKey: UEPMXFZVTJIHES-MJCUULBUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](OCC#Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@H](OCC#Cc2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2)C#CCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
ACDLabs 12.01C(#Cc2ccc(c1ccccc1)cc2)COC3OC(C(O)C(O)C3O)CO
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2)C#CCOC3C(C(C(C(O3)CO)O)O)O
Name:(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol
ZINC: ZINC000098208911
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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