Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0J3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(10-16(22(23,24)25)11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3
2 InChIKey InChI 1.03 JIYPGFPFAVEPFX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 [O-][N+](=O)c1cccc(c1)CNc3c2cc(cnc2cc(c3)C(F)(F)F)N4CCN(C)CC4
4 SMILES CACTVS 3.370 CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F)(F)F
5 SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2cc3c(cc(cc3NCc4cccc(c4)[N+](=O)[O-])C(F)(F)F)nc2
6 Canonical SMILES CACTVS 3.370 CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2cc3c(cc(cc3NCc4cccc(c4)[N+](=O)[O-])C(F)(F)F)nc2