SEQ2FUN

BioLiP

PDB CCD ID: 512
Number of entries in BioLiP: 1
Chemical formula: C7 H5 Br O5 S
InChI: InChI=1S/C7H5BrO5S/c8-3-2-14-6(7(11)12)5(3)13-1-4(9)10/h2H,1H2,(H,9,10)(H,11,12)
InChIKey: VDPVVSMGWNMCBP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(c(s1)C(=O)O)OCC(=O)O)Br
ACDLabs 10.04Brc1c(OCC(=O)O)c(sc1)C(=O)O
CACTVS 3.341OC(=O)COc1c(Br)csc1C(O)=O
Name:4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
ChEMBL: CHEMBL212296
ZINC: ZINC000014955056
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).