Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : F5Y    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3
2 InChIKey InChI 1.03 VFQXMHYHBXHDCR-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CCS(=O)(=O)c1cc(c(cc1)OC)C2=CN(C)C(=O)c3c2cc(cc3)c4cn(nc4)C
4 SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(OC)c(c1)C2=CN(C)C(=O)c3ccc(cc23)c4cnn(C)c4
5 SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(c(c1)C2=CN(C(=O)c3c2cc(cc3)c4cnn(c4)C)C)OC
6 Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(OC)c(c1)C2=CN(C)C(=O)c3ccc(cc23)c4cnn(C)c4
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(c(c1)C2=CN(C(=O)c3c2cc(cc3)c4cnn(c4)C)C)OC