SEQ2FUN

BioLiP

PDB CCD ID: PNZ
Number of entries in BioLiP: 10
Chemical formula: C7 H8 N2 O2
InChI: InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2
InChIKey: ODVBBZFQPGORMJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c1ccc(cc1)CN
CACTVS 3.341NCc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN)[N+](=O)[O-]
Name:P-NITRO-BENZYLAMINE
ChEMBL: CHEMBL1235374
ZINC: ZINC000001703646
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).