Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : E4C    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H30N6O/c1-22(2,3)17-9-7-16(8-10-17)14-23-20-25-21-24-18(13-19(29)28(21)26-20)15-27-11-5-4-6-12-27/h7-10H,4-6,11-15H2,1-3H3,(H,23,26)
2 InChIKey InChI 1.03 OMZHFYCGCCKSTE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CC(C)(C)c1ccc(cc1)CNc1nc2N=C(CC(=O)n2n1)CN1CCCCC1
4 SMILES CACTVS 3.385 CC(C)(C)c1ccc(CNc2nn3C(=O)CC(=Nc3n2)CN4CCCCC4)cc1
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)CC(=N3)CN4CCCCC4
6 Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(CNc2nn3C(=O)CC(=Nc3n2)CN4CCCCC4)cc1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)CC(=N3)CN4CCCCC4