SEQ2FUN

BioLiP

PDB CCD ID: CB1
Number of entries in BioLiP: 13
Chemical formula: C9 H8 N4 O5
InChI: InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)
InChIKey: WOCXQMCIOTUMJV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
CACTVS 3.341NC(=O)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1c(cc(c(c1)[N+]([O-])=O)N2CC2)C(=O)N
Name:5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE;
CB1954;
Tretazicar
ChEMBL: CHEMBL23330
DrugBank: DB04253
ZINC: ZINC000004475105
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).