SEQ2FUN

BioLiP

PDB CCD ID: 2MN
Number of entries in BioLiP: 0
Chemical formula: C6 H9 N3 O3
InChI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
InChIKey: VAOCPAMSLUNLGC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ncc(n1CCO)[N+]([O-])=O
OpenEye OEToolkits 1.5.0Cc1ncc(n1CCO)[N+](=O)[O-]
ACDLabs 10.04[O-][N+](=O)c1cnc(n1CCO)C
Name:Metronidazole
ChEMBL: CHEMBL137
DrugBank: DB00916
ZINC: ZINC000000113442
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).