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BioLiP

PDB CCD ID: VTH
Number of entries in BioLiP: 1
Chemical formula: C8 H6 N2 O3
InChI: InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3
InChIKey: UUYPUFCWSUBTFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C#N)c(c1)[N](=O)=O
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)N(=O)=O)C#N
ACDLabs 12.01COc1ccc(C#N)c(c1)N(=O)=O
Name:4-methoxy-2-nitrobenzonitrile
ZINC: ZINC000001744435
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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