Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : B34    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1
2 InChIKey InChI 1.03 XKOAFAIRGVAHRA-IBGZPJMESA-N
3 SMILES ACDLabs 10.04 O=C4N(Cc1ccccc1)C(C(O)=C4C3=NS(=O)(=O)c2ccccc23)C(C)C
4 SMILES CACTVS 3.341 CC(C)[CH]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)C1C(=C(C(=O)N1Cc2ccccc2)C3=NS(=O)(=O)c4c3cccc4)O
6 Canonical SMILES CACTVS 3.341 CC(C)[C@@H]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@H]1C(=C(C(=O)N1Cc2ccccc2)C3=NS(=O)(=O)c4c3cccc4)O