SEQ2FUN

BioLiP

PDB CCD ID: 52F
Number of entries in BioLiP: 2
Chemical formula: C11 H10 N2 O3
InChI: InChI=1S/C11H10N2O3/c14-10(15)6-5-9-11(16)13-8-4-2-1-3-7(8)12-9/h1-4H,5-6H2,(H,13,16)(H,14,15)
InChIKey: HROJWOXFEZYMGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCC1=Nc2ccccc2NC1=O
ACDLabs 12.01c2ccc1NC(=O)C(CCC(O)=O)=Nc1c2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)NC(=O)C(=N2)CCC(=O)O
Name:3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
ChEMBL: CHEMBL4558626
ZINC: ZINC000008861082
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).