Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 21F    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H23ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h8-9,11,19-20H,3-7,10H2,1-2H3
2 InChIKey InChI 1.03 IECPGMHQJFPFAZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(I)c(Cl)cc2OC
4 SMILES CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(I)c(Cl)cc2OC
5 SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)I
6 Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(I)c(Cl)cc2OC
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)I