Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Y88    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H20F3N5O/c1-14(20(21,22)23)16-4-2-15(3-5-16)12-19(29)28-10-8-27(9-11-28)18-7-6-17(13-24)25-26-18/h2-7,14H,8-12H2,1H3/t14-/m1/s1
2 InChIKey InChI 1.03 VYMLCXOMLAPNOR-CQSZACIVSA-N
3 SMILES ACDLabs 12.01 O=C(Cc1ccc(cc1)C(C)C(F)(F)F)N1CCN(CC1)c1ccc(C#N)nn1
4 SMILES CACTVS 3.385 C[CH](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)(F)F
5 SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F
6 Canonical SMILES CACTVS 3.385 C[C@H](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F