Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 11D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)
2 InChIKey InChI 1.03 CEPGVMDMVJGHFQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)CCCCCCCCCCNS(=O)(=O)c2cccc1c(cccc12)N(C)C
4 SMILES CACTVS 3.370 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O
6 Canonical SMILES CACTVS 3.370 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O