Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5ME    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m1/s1
2 InChIKey InChI 1.03 HWTVYWVFOWWESR-GFCCVEGCSA-N
3 SMILES ACDLabs 12.01 O=C(NC(c1ncccc1)C)CCC3=Nc2c(cccc2)C(=O)N3
4 SMILES CACTVS 3.370 C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
5 SMILES OpenEye OEToolkits 1.7.6 CC(c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
6 Canonical SMILES CACTVS 3.370 C[C@@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2