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BioLiP

PDB CCD ID: EGI
Number of entries in BioLiP: 1
Chemical formula: C7 H7 N O4 S
InChI: InChI=1S/C7H7NO4S/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4H,2H2,1H3
InChIKey: COLIROLDWDCDLN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)c1ccc(s1)[N+](=O)[O-]
CACTVS 3.385CCOC(=O)c1sc(cc1)[N+]([O-])=O
Name:ethyl 5-nitrothiophene-2-carboxylate
ZINC: ZINC000001735154
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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