Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 8WR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H24N4O3/c1-26(2,3)23-19(27-15-28-23)14-21-25(33)29-20(24(32)30-21)13-16-8-7-11-18(12-16)22(31)17-9-5-4-6-10-17/h4-15H,1-3H3,(H,27,28)(H,29,33)(H,30,32)/b20-13-,21-14-
2 InChIKey InChI 1.03 UOGLYILRMWEYRW-NMGXZBPKSA-N
3 SMILES CACTVS 3.385 CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cccc(c3)C(=O)c4ccccc4
4 SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1c([nH]cn1)C=C2C(=O)NC(=Cc3cccc(c3)C(=O)c4ccccc4)C(=O)N2
5 Canonical SMILES CACTVS 3.385 CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)C(/NC2=O)=C/c3cccc(c3)C(=O)c4ccccc4
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1c([nH]cn1)/C=C\2/C(=O)N/C(=C\c3cccc(c3)C(=O)c4ccccc4)/C(=O)N2