SEQ2FUN

BioLiP

PDB CCD ID: PWN
Number of entries in BioLiP: 2
Chemical formula: C12 H12 N2 O4
InChI: InChI=1S/C12H12N2O4/c15-7-3-6-11(16)14-13-8-9-4-1-2-5-10(9)12(17)18/h1-2,4-5,7-8H,3,6H2,(H,14,16)(H,17,18)/b13-8+
InChIKey: OXKLPPJJEXEJQI-MDWZMJQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)/C=N/NC(=O)CCC=O)C(=O)O
CACTVS 3.385OC(=O)c1ccccc1/C=N/NC(=O)CCC=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C=NNC(=O)CCC=O)C(=O)O
CACTVS 3.385OC(=O)c1ccccc1C=NNC(=O)CCC=O
Name:2-[(~{E})-(4-oxidanylidenebutanoylhydrazinylidene)methyl]benzoic acid

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).