Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GP8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)
2 InChIKey InChI 1.03 ZHCAYBOLUMAUQX-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(Nc1ccc(C(=[N@H])N)cc1)Nc3ccc(Oc2ccccc2)cc3
4 SMILES CACTVS 3.341 NC(=N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=N)N
6 Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=N)N