SEQ2FUN

BioLiP

PDB CCD ID: A1A5B
Number of entries in BioLiP: 1
Chemical formula: C13 H9 N O5 S
InChI: InChI=1S/C13H9NO5S/c15-12(14-8-3-4-20-11(8)13(16)17)7-1-2-9-10(5-7)19-6-18-9/h1-5H,6H2,(H,14,15)(H,16,17)
InChIKey: HVMRZQRPAGGWIV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1sccc1NC(=O)c2ccc3OCOc3c2
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1C(=O)Nc3ccsc3C(=O)O)OCO2
ACDLabs 14.52O=C(Nc1ccsc1C(=O)O)c1ccc2OCOc2c1
Name:3-[(2H-1,3-benzodioxole-5-carbonyl)amino]thiophene-2-carboxylic 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).