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BioLiP

PDB CCD ID: 3QU
Number of entries in BioLiP: 5
Chemical formula: C12 H10 N2 O2
InChI: InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
InChIKey: MNHKUCBXXMFQDM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c1ccc(cc1)Cc2ccncc2
CACTVS 3.370[O-][N+](=O)c1ccc(Cc2ccncc2)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1Cc2ccncc2)[N+](=O)[O-]
Name:4-(4-nitrobenzyl)pyridine
ChEMBL: CHEMBL1606980
ZINC: ZINC000002567872
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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