SEQ2FUN

BioLiP

PDB CCD ID: EAO
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N O6
InChI: InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
InChIKey: UPMRZALMHVUCIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C(=O)C
CACTVS 3.385CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C(C)=O
Name:3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione
ChEMBL: CHEMBL167055
ZINC: ZINC000035645588
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).