Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CMW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)
2 InChIKey InChI 1.03 ITYCDQJBLCTIID-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(OCCCNS(=O)(=O)c1ccc(cc1)C)Nc2ccncc2
4 SMILES CACTVS 3.341 Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccncc2
5 SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2
6 Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccncc2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2