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BioLiP

PDB CCD ID: TQL
Number of entries in BioLiP: 1
Chemical formula: C12 H10 N2 O3
InChI: InChI=1S/C12H10N2O3/c15-9-3-4-10(11(16)6-9)12(14-17)8-2-1-5-13-7-8/h1-7,15-17H/b14-12+
InChIKey: HZURBZXRYDMRDT-WYMLVPIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cnc1)C(=NO)c2ccc(cc2O)O
CACTVS 3.385ON=C(c1cccnc1)c2ccc(O)cc2O
CACTVS 3.385O\N=C(/c1cccnc1)c2ccc(O)cc2O
OpenEye OEToolkits 1.7.6c1cc(cnc1)/C(=N\O)/c2ccc(cc2O)O
Name:4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol
ZINC: ZINC000100756604
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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