Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 0NG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C2H7BClNO4S/c4-2-10(8,9)5-1-3(6)7/h5-7H,1-2H2
2 InChIKey InChI 1.03 DYDOICABPAYWAK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 ClCS(=O)(=O)NCB(O)O
4 SMILES CACTVS 3.370 OB(O)CN[S](=O)(=O)CCl
5 SMILES OpenEye OEToolkits 1.7.6 B(CNS(=O)(=O)CCl)(O)O
6 Canonical SMILES CACTVS 3.370 OB(O)CN[S](=O)(=O)CCl
7 Canonical SMILES OpenEye OEToolkits 1.7.6 B(CNS(=O)(=O)CCl)(O)O