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BioLiP

PDB CCD ID: 62N
Number of entries in BioLiP: 1
Chemical formula: C15 H17 F3 N2 O7
InChI: InChI=1S/C15H17F3N2O7/c16-15(17,18)7-3-1-6(2-4-7)12(25)19-14(26)20-13-11(24)10(23)9(22)8(5-21)27-13/h1-4,8-11,13,21-24H,5H2,(H2,19,20,25,26)/t8-,9-,10+,11-,13-/m1/s1
InChIKey: YLSASLPOLFYUDU-BZNQNGANSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O)C(F)(F)F
CACTVS 3.370OC[CH]1O[CH](NC(=O)NC(=O)c2ccc(cc2)C(F)(F)F)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)C(F)(F)F
CACTVS 3.370OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(cc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(F)(F)F
Name:N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucopyranosylamine
ChEMBL: CHEMBL3322302
ZINC: ZINC000095920736
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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