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BioLiP

PDB CCD ID: 3NT
Number of entries in BioLiP: 3
Chemical formula: C7 H7 N O2
InChI: InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
InChIKey: QZYHIOPPLUPUJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cccc(c1)[N+]([O-])=O
ACDLabs 10.04O=[N+]([O-])c1cccc(c1)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1)[N+](=O)[O-]
Name:3-NITROTOLUENE
ChEMBL: CHEMBL114059
ZINC: ZINC000001700066
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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