SEQ2FUN

BioLiP

PDB CCD ID: AWH
Number of entries in BioLiP: 1
Chemical formula: C20 H16 N2 O6 S
InChI: InChI=1S/C20H16N2O6S/c1-22-18(25)16(10-12-5-2-3-8-15(12)28-11-17(23)24)29-20(22)21-14-7-4-6-13(9-14)19(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)/b16-10-,21-20-
InChIKey: ZRWLYRDALGQUID-PTWQKYQPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN\1C(=O)/C(=C/c2ccccc2OCC(=O)O)/S/C1=N\c3cccc(c3)C(=O)O
CACTVS 3.385CN1C(=O)C(SC1=Nc2cccc(c2)C(O)=O)=Cc3ccccc3OCC(O)=O
OpenEye OEToolkits 1.9.2CN1C(=O)C(=Cc2ccccc2OCC(=O)O)SC1=Nc3cccc(c3)C(=O)O
CACTVS 3.385CN1C(=O)C(/SC1=Nc2cccc(c2)C(O)=O)=C/c3ccccc3OCC(O)=O
ACDLabs 12.01O=C(O)COc1ccccc1\C=C3/S/C(=N\c2cccc(C(=O)O)c2)N(C3=O)C
Name:3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid;
3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
ChEMBL: CHEMBL2418558

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).