SEQ2FUN

BioLiP

PDB CCD ID: EY7
Number of entries in BioLiP: 4
Chemical formula: C12 H12 N2 O3
InChI: InChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey: CTIQZKAWWUSNIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1nc2ccccc2nc1CCC(O)=O
OpenEye OEToolkits 2.0.6COc1c(nc2ccccc2n1)CCC(=O)O
ACDLabs 12.01OC(=O)CCc2c(nc1c(cccc1)n2)OC
Name:3-(3-methoxyquinoxalin-2-yl)propanoic acid
ChEMBL: CHEMBL1416133
ZINC: ZINC000001443899
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).