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BioLiP

PDB CCD ID: 4Z0
Number of entries in BioLiP: 1
Chemical formula: C9 H6 O5 S
InChI: InChI=1S/C9H6O5S/c10-6(8(11)12)3-4-14-9(13)7-2-1-5-15-7/h1-5H,(H,11,12)/b4-3+
InChIKey: UNYKTUMEIDYVEJ-ONEGZZNKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C(=O)C=COC(=O)c1sccc1
OpenEye OEToolkits 1.9.2c1cc(sc1)C(=O)OC=CC(=O)C(=O)O
CACTVS 3.385OC(=O)C(=O)\C=C\OC(=O)c1sccc1
ACDLabs 12.01c1cc(C(=O)O[C@H]=[C@H]C(C(O)=O)=O)sc1
Name:(3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid
ZINC: ZINC000584905165
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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