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BioLiP

PDB CCD ID: TZH
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N O4
InChI: InChI=1S/C12H14NO4/c1-8-5-6-10(13(15)16)11(7-8)17-12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H,15,16)/q+1
InChIKey: ZPGMMHOSQRVFJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)OC(=O)C2CCC2)[N+](=O)O
CACTVS 3.385Cc1ccc(c(OC(=O)C2CCC2)c1)[N+](O)=O
Name:(5-methyl-2-nitro-phenyl) cyclobutanecarboxylate
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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