Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NAS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
2 InChIKey InChI 1.03 KVBGVZZKJNLNJU-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(O)c2ccc1c(cccc1)c2
4 SMILES CACTVS 3.341 O[S](=O)(=O)c1ccc2ccccc2c1
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc2cc(ccc2c1)S(=O)(=O)O
6 Canonical SMILES CACTVS 3.341 O[S](=O)(=O)c1ccc2ccccc2c1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2cc(ccc2c1)S(=O)(=O)O