SEQ2FUN

BioLiP

PDB CCD ID: EYM
Number of entries in BioLiP: 1
Chemical formula: C12 H12 N2 O3
InChI: InChI=1S/C12H12N2O3/c1-14-10-5-3-2-4-8(10)13-9(12(14)17)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey: JIXBAXULUJSRDR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)C(=Nc2ccccc12)CCC(O)=O
ACDLabs 12.01c2ccc1c(N=C(C(=O)N1C)CCC(O)=O)c2
OpenEye OEToolkits 2.0.6CN1c2ccccc2N=C(C1=O)CCC(=O)O
Name:3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
ChEMBL: CHEMBL4068652
ZINC: ZINC000001674125
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).