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BioLiP

PDB CCD ID: 5NI
Number of entries in BioLiP: 5
Chemical formula: C7 H5 N3 O2
InChI: InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)
InChIKey: WSGURAYTCUVDQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341[O-][N+](=O)c1ccc2[nH]ncc2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1[N+](=O)[O-])cn[nH]2
ACDLabs 10.04[O-][N+](=O)c1cc2c(cc1)nnc2
Name:5-NITROINDAZOLE
ChEMBL: CHEMBL165372
DrugBank: DB04534
ZINC: ZINC000000156104
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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