Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 572    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3
2 InChIKey InChI 1.03 XDTHNROWHAAVPJ-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(N2CCN(c1nc(ncc1)CO)CC2)N(C)C
4 SMILES CACTVS 3.341 CN(C)[S](=O)(=O)N1CCN(CC1)c2ccnc(CO)n2
5 SMILES OpenEye OEToolkits 1.5.0 CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO
6 Canonical SMILES CACTVS 3.341 CN(C)[S](=O)(=O)N1CCN(CC1)c2ccnc(CO)n2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO