SEQ2FUN

BioLiP

PDB CCD ID: YHX
Number of entries in BioLiP: 1
Chemical formula: C9 H6 N2 O3
InChI: InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
InChIKey: YHQDZJICGQWFHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c2c1c(cccc1)[n+]([O-])cc2
CACTVS 3.385[O-][N+](=O)c1cc[n+]([O-])c2ccccc12
Name:4-NITROQUINOLINE 1-OXIDE
ChEMBL: CHEMBL127655
ZINC: ZINC000001529664
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).