Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 24Q    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H31N3O4S/c1-36(34,35)31-27(32)22-15-16-25(23(19-22)17-20-9-4-2-5-10-20)30-28(33)26-14-8-13-24(29-26)18-21-11-6-3-7-12-21/h2,4-5,8-10,13-16,19,21H,3,6-7,11-12,17-18H2,1H3,(H,30,33)(H,31,32)
2 InChIKey InChI 1.03 ZNGZJFRXFZQBMG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3nc(ccc3)CC4CCCCC4)C
4 SMILES CACTVS 3.385 C[S](=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1
5 SMILES OpenEye OEToolkits 1.9.2 CS(=O)(=O)NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3cccc(n3)CC4CCCCC4
6 Canonical SMILES CACTVS 3.385 C[S](=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CS(=O)(=O)NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3cccc(n3)CC4CCCCC4