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BioLiP

PDB CCD ID: F59
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N2 O7
InChI: InChI=1S/C20H22N2O7/c23-10-14-15(24)16(25)17(26)19(29-14)22-20(28)21-18(27)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-17,19,23-26H,10H2,(H2,21,22,27,28)/t14-,15-,16+,17-,19-/m1/s1
InChIKey: ZINVIKWRSBKXJV-OGJJZOIMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)C(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3ccc(c2ccccc2)cc3
CACTVS 3.341OC[CH]1O[CH](NC(=O)NC(=O)c2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
Name:N-[(biphenyl-4-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
ChEMBL: CHEMBL1232637
ZINC: ZINC000016052455
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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