Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GS5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-11-13-10-14(20)2-3-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1
2 InChIKey InChI 1.03 LTJNKFUIOOJXNJ-WFASDCNBSA-N
3 SMILES ACDLabs 10.04 O=C(N1CCOCC1)C(N4C(=O)C(NS(=O)(=O)c3sc2ccc(Cl)cc2c3)CC4)C
4 SMILES CACTVS 3.341 C[CH](N1CC[CH](N[S](=O)(=O)c2sc3ccc(Cl)cc3c2)C1=O)C(=O)N4CCOCC4
5 SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)c3cc4cc(ccc4s3)Cl
6 Canonical SMILES CACTVS 3.341 C[C@H](N1CC[C@H](N[S](=O)(=O)c2sc3ccc(Cl)cc3c2)C1=O)C(=O)N4CCOCC4
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3cc4cc(ccc4s3)Cl