Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 30X    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3/t9-/m0/s1
2 InChIKey InChI 1.03 BEFAEFLFXOZVJY-VIFPVBQESA-N
3 SMILES ACDLabs 10.04 O=C(N(C)C)C(N(c1cc(c(C#N)cc1)C(F)(F)F)CC(F)(F)F)C
4 SMILES CACTVS 3.341 C[CH](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N
6 Canonical SMILES CACTVS 3.341 C[C@H](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N(C)C)[N@@](CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N