Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 2SM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20)
2 InChIKey InChI 1.03 VGBNSONMEGTIDX-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2C(=O)OC
4 SMILES CACTVS 3.341 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nccc(C)n2
5 SMILES OpenEye OEToolkits 1.5.0 Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC
6 Canonical SMILES CACTVS 3.341 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nccc(C)n2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC