Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JOA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H21NO4S/c1-15-10-5-4-8-6-9(10)11(16-2)7-12(8)17(3,13)14/h8-11H,4-7H2,1-3H3/t8-,9-,10-,11+/m1/s1
2 InChIKey InChI 1.03 KAAQHBAJQWLEIG-DBIOUOCHSA-N
3 SMILES ACDLabs 12.01 C1C(C2C(OC)CCC(N1S(C)(=O)=O)C2)OC
4 SMILES CACTVS 3.385 CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O)OC
5 SMILES OpenEye OEToolkits 2.0.6 COC1CCC2CC1C(CN2S(=O)(=O)C)OC
6 Canonical SMILES CACTVS 3.385 CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S](C)(=O)=O)OC
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2S(=O)(=O)C)OC