Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : ETS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
2 InChIKey InChI 1.03 IAVUPMFITXYVAF-XPUUQOCRSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c1sc2c(c1)C(NCC)CC(S2(=O)=O)C)N
4 SMILES CACTVS 3.385 CCN[CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CCNC1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C
6 Canonical SMILES CACTVS 3.385 CCN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C