Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 10H    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H20N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h4,7-11,13H,2-3,5-6,12H2,1H3/t13-/m1/s1
2 InChIKey InChI 1.03 MCVNUKURBWEELF-CYBMUJFWSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c2ccc(N1C=CCC1=O)cc2)N3C(C)CCCC3
4 SMILES CACTVS 3.370 C[CH]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O
5 SMILES OpenEye OEToolkits 1.7.6 CC1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC3=O
6 Canonical SMILES CACTVS 3.370 C[C@@H]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC3=O