Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 48K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/b17-13-
2 InChIKey InChI 1.03 CZOHIJSWNBOVJE-LGMDPLHJSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(NCCN(C)C)c1ccc(cc1)N/C=C3/c2ccccc2NC3=O
4 SMILES CACTVS 3.370 CN(C)CCN[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc23)cc1
5 SMILES OpenEye OEToolkits 1.7.2 CN(C)CCNS(=O)(=O)c1ccc(cc1)NC=C2c3ccccc3NC2=O
6 Canonical SMILES CACTVS 3.370 CN(C)CCN[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.2 CN(C)CCNS(=O)(=O)c1ccc(cc1)N/C=C\2/c3ccccc3NC2=O