Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JRX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H24N4O2S/c1-3-18-21(23-20-7-5-4-6-19(20)22-18)24-12-14-25(15-13-24)28(26,27)17-10-8-16(2)9-11-17/h4-11H,3,12-15H2,1-2H3
2 InChIKey InChI 1.03 WIAXRTVUAKBHMG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c1ccc(C)cc1)N1CCN(CC1)c1nc2ccccc2nc1CC
4 SMILES CACTVS 3.385 CCc1nc2ccccc2nc1N3CCN(CC3)[S](=O)(=O)c4ccc(C)cc4
5 SMILES OpenEye OEToolkits 2.0.7 CCc1c(nc2ccccc2n1)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)C
6 Canonical SMILES CACTVS 3.385 CCc1nc2ccccc2nc1N3CCN(CC3)[S](=O)(=O)c4ccc(C)cc4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(nc2ccccc2n1)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)C