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BioLiP

PDB CCD ID: 54D
Number of entries in BioLiP: 1
Chemical formula: C6 H6 O2 S
InChI: InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChIKey: PGBFYLVIMDQYMS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OC)c1sccc1
CACTVS 3.341COC(=O)c1sccc1
OpenEye OEToolkits 1.5.0COC(=O)c1cccs1
Name:methyl thiophene-2-carboxylate
ZINC: ZINC000000153666
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)(download the PDF file).
  • 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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