Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9GU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2
2 InChIKey InChI 1.03 HHQYTTYRIFYYCO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3
4 SMILES CACTVS 3.385 FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3
6 Canonical SMILES CACTVS 3.385 FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3