Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : O7F    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H19N3O6S2/c17-12-2-1-3-13(10-12)26(22,23)18-6-8-19(9-7-18)27(24,25)14-4-5-15(20)16(21)11-14/h1-5,10-11,20-21H,6-9,17H2
2 InChIKey InChI 1.03 QVDPVEUJCVOZAG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c1cc(O)c(O)cc1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1
4 SMILES CACTVS 3.385 Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(O)c(O)c3
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c(c3)O)O)N
6 Canonical SMILES CACTVS 3.385 Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(O)c(O)c3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c(c3)O)O)N