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BioLiP

PDB CCD ID: XC8
Number of entries in BioLiP: 2
Chemical formula: C21 H21 F4 N O6
InChI: InChI=1S/C21H21F4NO6/c1-10(28)26-17-19(30)18(29)15(9-27)32-20(17)31-14-4-2-3-13(21(23,24)25)16(14)11-5-7-12(22)8-6-11/h2-8,15,17-20,27,29-30H,9H2,1H3,(H,26,28)/t15-,17-,18+,19-,20-/m1/s1
InChIKey: HRLDWJXNEKTIOQ-XIKSMUEASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2cccc(c2c3ccc(cc3)F)C(F)(F)F)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2cccc(c2c3ccc(F)cc3)C(F)(F)F
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cccc(c2c3ccc(F)cc3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)c1c1ccc(F)cc1
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3ccc(cc3)F)C(F)(F)F)CO)O)O
Name:4'-fluoro-6-(trifluoromethyl)[1,1'-biphenyl]-2-yl 2-acetamido-2-deoxy-beta-D-galactopyranoside
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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