Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0T0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)
2 InChIKey InChI 1.03 PBBCJGRZQLBCCD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NC)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3
4 SMILES CACTVS 3.370 CNC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
5 SMILES OpenEye OEToolkits 1.7.6 CNC(=O)c1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2
6 Canonical SMILES CACTVS 3.370 CNC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CNC(=O)c1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2