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BioLiP

PDB CCD ID: 26Q
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N O6
InChI: InChI=1S/C21H23NO6/c23-12-16-18(25)19(26)20(27)21(28-16)22-17(24)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-11,16,18-21,23,25-27H,12H2,(H,22,24)/b11-8+/t16-,18-,19+,20-,21-/m1/s1
InChIKey: BXIQZJVUHNZTDW-KLXRIHHNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)/C=C/C(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.385OC[CH]1O[CH](NC(=O)C=Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01O=C(NC1OC(C(O)C(O)C1O)CO)\C=C\c3ccc(c2ccccc2)cc3
CACTVS 3.385OC[C@H]1O[C@@H](NC(=O)\C=C\c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)C=CC(=O)NC3C(C(C(C(O3)CO)O)O)O
Name:N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine
ChEMBL: CHEMBL3322335
ZINC: ZINC000098208098
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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