Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : F1A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H13NO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H2,10,11,12)
2 InChIKey InChI 1.03 YECJUZIGFPJWGQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(N)c1c(cc(cc1C)C)C
4 SMILES CACTVS 3.385 Cc1cc(C)c(c(C)c1)[S](N)(=O)=O
5 SMILES OpenEye OEToolkits 1.9.2 Cc1cc(c(c(c1)C)S(=O)(=O)N)C
6 Canonical SMILES CACTVS 3.385 Cc1cc(C)c(c(C)c1)[S](N)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(c(c(c1)C)S(=O)(=O)N)C