Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1FY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H26N4O4S2/c1-27(24,25)20-8-9-21(15(22)12-20)14(11-13-5-3-2-4-6-13)16(23)19-17-18-7-10-26-17/h7,10,13-14H,2-6,8-9,11-12H2,1H3,(H,18,19,23)/t14-/m0/s1
2 InChIKey InChI 1.03 MCVZXAIMSDHSPP-AWEZNQCLSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1nccs1)C(N2C(=O)CN(S(=O)(=O)C)CC2)CC3CCCCC3
4 SMILES CACTVS 3.370 C[S](=O)(=O)N1CCN([CH](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1
5 SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)N1CCN(C(=O)C1)C(CC2CCCCC2)C(=O)Nc3nccs3
6 Canonical SMILES CACTVS 3.370 C[S](=O)(=O)N1CCN([C@@H](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)N1CCN(C(=O)C1)[C@@H](CC2CCCCC2)C(=O)Nc3nccs3