SEQ2FUN

BioLiP

PDB CCD ID: F68
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N2 O7
InChI: InChI=1S/C15H20N2O7/c1-7-2-4-8(5-3-7)13(22)16-15(23)17-14-12(21)11(20)10(19)9(6-18)24-14/h2-5,9-12,14,18-21H,6H2,1H3,(H2,16,17,22,23)/t9-,10-,11+,12-,14-/m1/s1
InChIKey: DUVVGYBLYHSFMV-YGEZULPYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.341Cc1ccc(cc1)C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)C
CACTVS 3.341Cc1ccc(cc1)C(=O)NC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
Name:N-{[(4-methylphenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine
ChEMBL: CHEMBL564199
ZINC: ZINC000016052454
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).