data_TNP
# 
_chem_comp.id                                    TNP 
_chem_comp.name                                  "3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C17 H19 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        251.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TNP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
TNP N1   N1   N 0 1 Y N N ? ? ? 1.406  1.737  0.001  N1   TNP 1  
TNP C2   C2   C 0 1 Y N N ? ? ? 2.719  1.784  0.001  C2   TNP 2  
TNP C3   C3   C 0 1 Y N N ? ? ? 3.487  0.626  0.001  C3   TNP 3  
TNP C4   C4   C 0 1 Y N N ? ? ? 2.875  -0.598 -0.005 C4   TNP 4  
TNP C5   C5   C 0 1 Y N N ? ? ? 0.779  -1.872 0.000  C5   TNP 5  
TNP C6   C6   C 0 1 Y N N ? ? ? -0.569 -1.918 0.000  C6   TNP 6  
TNP C7   C7   C 0 1 Y N N ? ? ? -2.748 -0.791 0.000  C7   TNP 7  
TNP C8   C8   C 0 1 Y N N ? ? ? -3.442 0.389  0.000  C8   TNP 8  
TNP C9   C9   C 0 1 Y N N ? ? ? -2.754 1.597  0.000  C9   TNP 9  
TNP N10  N10  N 1 1 Y N N ? ? ? -1.441 1.639  0.000  N10  TNP 10 
TNP C11  C11  C 0 1 Y N N ? ? ? -0.712 0.527  0.000  C11  TNP 11 
TNP C12  C12  C 0 1 Y N N ? ? ? 0.755  0.577  0.000  C12  TNP 12 
TNP C13  C13  C 0 1 Y N N ? ? ? 1.471  -0.640 0.000  C13  TNP 13 
TNP C14  C14  C 0 1 Y N N ? ? ? -1.344 -0.736 0.000  C14  TNP 14 
TNP C15  C15  C 0 1 N N N ? ? ? 4.991  0.718  0.002  C15  TNP 15 
TNP C16  C16  C 0 1 N N N ? ? ? 1.562  -3.159 0.000  C16  TNP 16 
TNP C17  C17  C 0 1 N N N ? ? ? -1.263 -3.256 0.001  C17  TNP 17 
TNP C18  C18  C 0 1 N N N ? ? ? -4.949 0.378  0.000  C18  TNP 18 
TNP C19  C19  C 0 1 N N N ? ? ? -0.765 2.939  -0.001 C19  TNP 19 
TNP H2   H2   H 0 1 N N N ? ? ? 3.212  2.744  0.001  H2   TNP 20 
TNP H4   H4   H 0 1 N N N ? ? ? 3.457  -1.509 -0.006 H4   TNP 21 
TNP H7   H7   H 0 1 N N N ? ? ? -3.266 -1.738 0.000  H7   TNP 22 
TNP H9   H9   H 0 1 N N N ? ? ? -3.312 2.521  -0.001 H9   TNP 23 
TNP H151 1H15 H 0 0 N N N ? ? ? 5.354  0.740  1.029  H151 TNP 24 
TNP H152 2H15 H 0 0 N N N ? ? ? 5.409  -0.149 -0.512 H152 TNP 25 
TNP H153 3H15 H 0 0 N N N ? ? ? 5.300  1.628  -0.512 H153 TNP 26 
TNP H161 1H16 H 0 0 N N N ? ? ? 1.668  -3.520 1.023  H161 TNP 27 
TNP H162 2H16 H 0 0 N N N ? ? ? 1.035  -3.905 -0.596 H162 TNP 28 
TNP H163 3H16 H 0 0 N N N ? ? ? 2.549  -2.984 -0.428 H163 TNP 29 
TNP H171 1H17 H 0 0 N N N ? ? ? -1.344 -3.623 1.024  H171 TNP 30 
TNP H172 2H17 H 0 0 N N N ? ? ? -2.260 -3.149 -0.427 H172 TNP 31 
TNP H173 3H17 H 0 0 N N N ? ? ? -0.686 -3.964 -0.594 H173 TNP 32 
TNP H181 1H18 H 0 0 N N N ? ? ? -5.312 0.376  1.028  H181 TNP 33 
TNP H182 2H18 H 0 0 N N N ? ? ? -5.318 1.265  -0.514 H182 TNP 34 
TNP H183 3H18 H 0 0 N N N ? ? ? -5.306 -0.514 -0.513 H183 TNP 35 
TNP H191 1H19 H 0 0 N N N ? ? ? -0.475 3.198  1.017  H191 TNP 36 
TNP H192 2H19 H 0 0 N N N ? ? ? 0.123  2.887  -0.630 H192 TNP 37 
TNP H193 3H19 H 0 0 N N N ? ? ? -1.442 3.700  -0.391 H193 TNP 38 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
TNP N1  C2   DOUB Y N 1  
TNP N1  C12  SING Y N 2  
TNP C2  C3   SING Y N 3  
TNP C2  H2   SING N N 4  
TNP C3  C4   DOUB Y N 5  
TNP C3  C15  SING N N 6  
TNP C4  C13  SING Y N 7  
TNP C4  H4   SING N N 8  
TNP C5  C6   DOUB Y N 9  
TNP C5  C13  SING Y N 10 
TNP C5  C16  SING N N 11 
TNP C6  C14  SING Y N 12 
TNP C6  C17  SING N N 13 
TNP C7  C8   DOUB Y N 14 
TNP C7  C14  SING Y N 15 
TNP C7  H7   SING N N 16 
TNP C8  C9   SING Y N 17 
TNP C8  C18  SING N N 18 
TNP C9  N10  DOUB Y N 19 
TNP C9  H9   SING N N 20 
TNP N10 C11  SING Y N 21 
TNP N10 C19  SING N N 22 
TNP C11 C12  SING Y N 23 
TNP C11 C14  DOUB Y N 24 
TNP C12 C13  DOUB Y N 25 
TNP C15 H151 SING N N 26 
TNP C15 H152 SING N N 27 
TNP C15 H153 SING N N 28 
TNP C16 H161 SING N N 29 
TNP C16 H162 SING N N 30 
TNP C16 H163 SING N N 31 
TNP C17 H171 SING N N 32 
TNP C17 H172 SING N N 33 
TNP C17 H173 SING N N 34 
TNP C18 H181 SING N N 35 
TNP C18 H182 SING N N 36 
TNP C18 H183 SING N N 37 
TNP C19 H191 SING N N 38 
TNP C19 H192 SING N N 39 
TNP C19 H193 SING N N 40 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
TNP SMILES           CACTVS               2.87  Cc1cnc2c(c1)c(C)c(C)c3cc(C)c[n+](C)c23                                                     
TNP SMILES_CANONICAL CACTVS               2.87  Cc1cnc2c(c1)c(C)c(C)c3cc(C)c[n+](C)c23                                                     
TNP INCHI            InChi                1     InChI=1/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1 
TNP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2c(c(c3cc(c[n+](c3c2nc1)C)C)C)C                                                       
TNP SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2c(c(c3cc(c[n+](c3c2nc1)C)C)C)C                                                       
# 
_pdbx_chem_comp_identifier.comp_id           TNP 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium 
# 
