SEQ2FUN

BioLiP

PDB CCD ID: 38L
Number of entries in BioLiP: 8
Chemical formula: C6 H5 N O4
InChI: InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H
InChIKey: ZLCPKMIJYMHZMJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=[N+]([O-])c1c(O)cccc1O
CACTVS 3.385Oc1cccc(O)c1[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)O)[N+](=O)[O-])O
Name:2-nitrobenzene-1,3-diol
ZINC: ZINC000090393817
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).