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BioLiP

PDB CCD ID: 3NY
Number of entries in BioLiP: 14
Chemical formula: C6 H4 N4 O2
InChI: InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
InChIKey: AOCDQWRMYHJTMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370[O-][N+](=O)c1ccc2[nH]nnc2c1
ACDLabs 12.01[O-][N+](=O)c1cc2nnnc2cc1
OpenEye OEToolkits 1.7.0c1cc2c(cc1[N+](=O)[O-])nn[nH]2
Name:5-nitro-1H-benzotriazole
ChEMBL: CHEMBL1414349
ZINC: ZINC000005425432
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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