Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DNS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1
2 InChIKey InChI 1.03 VQPRNSWQIAHPMS-HNNXBMFYSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(N)CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
4 SMILES CACTVS 3.341 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCC[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCC(C(=O)O)N
6 Canonical SMILES CACTVS 3.341 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCC[C@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC[C@@H](C(=O)O)N