SEQ2FUN

BioLiP

PDB CCD ID: 982
Number of entries in BioLiP: 1
Chemical formula: C10 H7 N O5 S
InChI: InChI=1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKey: JGZSWLHKOMFYHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)COc1c(sc2ncccc12)C(O)=O
OpenEye OEToolkits 1.5.0c1cc2c(c(sc2nc1)C(=O)O)OCC(=O)O
ACDLabs 10.04O=C(O)COc1c2cccnc2sc1C(=O)O
Name:3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID
DrugBank: DB07298
ZINC: ZINC000014954936
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).