SEQ2FUN

BioLiP

PDB CCD ID: TNL
Number of entries in BioLiP: 5
Chemical formula: C7 H5 N3 O6
InChI: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
InChIKey: SPSSULHKWOKEEL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
CACTVS 3.341Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
ACDLabs 10.04O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1C)[N+]([O-])=O
Name:2,4,6-TRINITROTOLUENE;
TNT
ChEMBL: CHEMBL1236345
DrugBank: DB01676
ZINC: ZINC000014880028
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).