Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Q0G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H27N3O4S2/c29-25(30)23-19-22(33-18-13-20-7-3-1-4-8-20)11-12-24(23)26-34(31,32)28-16-14-27(15-17-28)21-9-5-2-6-10-21/h1-12,19,26H,13-18H2,(H,29,30)
2 InChIKey InChI 1.03 DTSFWGSGVLNQNG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 C2CN(c1ccccc1)CCN2S(=O)(=O)Nc4ccc(SCCc3ccccc3)cc4C(=O)O
4 SMILES CACTVS 3.385 OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)c4ccccc4
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)c4ccccc4
6 Canonical SMILES CACTVS 3.385 OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)c4ccccc4