Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0H7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H17Cl2NOS2/c17-14-3-1-12(21-14)16(20,13-2-4-15(18)22-13)11-9-19-7-5-10(11)6-8-19/h1-4,10-11,20H,5-9H2/t11-/m0/s1
2 InChIKey InChI 1.03 ZDHSJVXBNDEQSR-NSHDSACASA-N
3 SMILES ACDLabs 12.01 Clc1sc(cc1)C(O)(c2sc(Cl)cc2)C4C3CCN(CC3)C4
4 SMILES CACTVS 3.370 OC([CH]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1C(c2ccc(s2)Cl)(C3CN4CCC3CC4)O)Cl
6 Canonical SMILES CACTVS 3.370 OC([C@H]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1C(c2ccc(s2)Cl)([C@H]3CN4CCC3CC4)O)Cl