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BioLiP

PDB CCD ID: XXH
Number of entries in BioLiP: 8
Chemical formula: C7 H5 N O3
InChI: InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChIKey: BXRFQSNOROATLV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=[N+]([O-])c1ccc(C=O)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C=O)[N+](=O)[O-]
CACTVS 3.370[O-][N+](=O)c1ccc(C=O)cc1
Name:4-nitrobenzaldehyde
ChEMBL: CHEMBL164236
ZINC: ZINC000000164513
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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