Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 20G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)
2 InChIKey InChI 1.03 ZPXCEHMKUTXHRZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(N1CCC(NC(=O)CCCS)CC1)COc2ccc(Cl)cc2Cl
4 SMILES CACTVS 3.385 SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=O)CCCS
6 Canonical SMILES CACTVS 3.385 SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=O)CCCS