Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : QSL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H12N4O2S/c15-17(16)4-7(5-17)3-12-10-8-1-2-11-9(8)13-6-14-10/h1-2,6-7H,3-5H2,(H2,11,12,13,14)
2 InChIKey InChI 1.03 HQLHPXNPOGHZFK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S1(=O)CC(CNc2ncnc3[NH]ccc23)C1
4 SMILES CACTVS 3.385 O=[S]1(=O)CC(CNc2ncnc3[nH]ccc23)C1
5 SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)NCC3CS(=O)(=O)C3
6 Canonical SMILES CACTVS 3.385 O=[S]1(=O)CC(CNc2ncnc3[nH]ccc23)C1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)NCC3CS(=O)(=O)C3