Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1NS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H21N5O3S2/c1-25(22,23)19-5-2-10-3-6-20(7-4-10)15-13-11(17-9-18-15)8-12(24-13)14(16)21/h8-10,19H,2-7H2,1H3,(H2,16,21)
2 InChIKey InChI 1.03 BKOWIHMCGFRARN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C
4 SMILES CACTVS 3.370 C[S](=O)(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
5 SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2
6 Canonical SMILES CACTVS 3.370 C[S](=O)(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2