Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 20H    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H20Cl2N2O3S/c17-12-1-2-14(13(18)9-12)23-10-15(21)20-6-3-11(4-7-20)16(22)19-5-8-24/h1-2,9,11,24H,3-8,10H2,(H,19,22)
2 InChIKey InChI 1.03 GMAWQTHVIIUMFA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(N1CCC(C(=O)NCCS)CC1)COc2ccc(Cl)cc2Cl
4 SMILES CACTVS 3.385 SCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)C(=O)NCCS
6 Canonical SMILES CACTVS 3.385 SCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)C(=O)NCCS