Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : G4E    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H19N5O/c1-14-4-3-5-19(15(14)2)23-21-24-20(25-26-21)16-6-8-17(9-7-16)27-18-10-12-22-13-11-18/h3-13H,1-2H3,(H2,23,24,25,26)
2 InChIKey InChI 1.03 FRUZWHLTFSTCFH-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C
4 SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C)Nc2[nH]c(nn2)c3ccc(cc3)Oc4ccncc4
5 Canonical SMILES CACTVS 3.385 Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C
6 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C)Nc2[nH]c(nn2)c3ccc(cc3)Oc4ccncc4