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BioLiP

PDB CCD ID: E81
Number of entries in BioLiP: 1
Chemical formula: C12 H9 N O5 S
InChI: InChI=1S/C12H9NO5S/c14-7-8-1-3-9(4-2-8)18-12(15)10-5-6-11(19-10)13(16)17/h1-6,14H,7H2
InChIKey: OFKWTDNFZOSQNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CO)OC(=O)c2ccc(s2)[N+](=O)[O-]
Name:[4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate
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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