Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0RN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
2 InChIKey InChI 1.03 FKENQMMABCRJMK-RITPCOANSA-N
3 SMILES ACDLabs 12.01 O=S2(=O)C(C(N1C(=O)CC12)C(=O)O)(C)C
4 SMILES CACTVS 3.370 CC1(C)[CH](N2[CH](CC2=O)[S]1(=O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C
6 Canonical SMILES CACTVS 3.370 CC1(C)[C@@H](N2[C@@H](CC2=O)[S]1(=O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C