Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : M75    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H9N3O2S/c10-12(11,9-5-1-2-5)6-3-7-4-8-6/h3-5,9H,1-2H2,(H,7,8)
2 InChIKey InChI 1.03 JRINQCODSFQXLT-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 O=[S](=O)(NC1CC1)c2c[nH]cn2
4 SMILES OpenEye OEToolkits 2.0.7 c1c(nc[nH]1)S(=O)(=O)NC2CC2
5 Canonical SMILES CACTVS 3.385 O=[S](=O)(NC1CC1)c2c[nH]cn2
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(nc[nH]1)S(=O)(=O)NC2CC2