SEQ2FUN

BioLiP

PDB CCD ID: ODO
Number of entries in BioLiP: 1
Chemical formula: C8 H9 N O3
InChI: InChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3/b9-5+
InChIKey: FQPRUMXSHZSJGM-WEVVVXLNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C\C(=N/O)c1ccc(O)cc1O
OpenEye OEToolkits 1.9.2C/C(=N\O)/c1ccc(cc1O)O
CACTVS 3.385CC(=NO)c1ccc(O)cc1O
ACDLabs 12.01N(/O)=C(\c1ccc(O)cc1O)C
OpenEye OEToolkits 1.9.2CC(=NO)c1ccc(cc1O)O
Name:4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol
ZINC: ZINC000100032746
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).