Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OEO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C24H23N3OS/c1-26(2)21-7-9-22(10-8-21)27(16-18-11-12-29-17-18)24(28)13-20-15-25-14-19-5-3-4-6-23(19)20/h3-12,14-15,17H,13,16H2,1-2H3
2 InChIKey InChI 1.06 NWMNITATBGAXEW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Cc1cncc2ccccc21)N(Cc1ccsc1)c1ccc(cc1)N(C)C
4 SMILES CACTVS 3.385 CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cc3cncc4ccccc34
5 SMILES OpenEye OEToolkits 2.0.7 CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cc3cncc4c3cccc4
6 Canonical SMILES CACTVS 3.385 CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cc3cncc4ccccc34
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cc3cncc4c3cccc4