Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JJA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H26N4O5S/c1-2-17-37-25-14-13-22(28(34)32-38(35,36)24-7-4-3-5-8-24)18-23(25)19-31-27(33)21-11-9-20(10-12-21)26-29-15-6-16-30-26/h3-16,18H,2,17,19H2,1H3,(H,31,33)(H,32,34)
2 InChIKey InChI 1.03 QEJZUENJDZMHGE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)NC(=O)c2cc(c(OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4
4 SMILES CACTVS 3.385 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)c4ccccc4
5 SMILES OpenEye OEToolkits 1.7.6 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)c4ccccc4
6 Canonical SMILES CACTVS 3.385 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)c4ccccc4