data_TRR
# 
_chem_comp.id                                    TRR 
_chem_comp.name                                  2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2002-05-27 
_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                        291.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TRR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1LUD 
_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 
TRR N1   N1   N 1 1 Y N N 3.949  -4.770  1.234  3.635  1.429  0.331  N1   TRR 1  
TRR C2   C2   C 0 1 Y N N 3.850  -3.450  1.614  4.099  0.320  0.888  C2   TRR 2  
TRR N2   N2   N 0 1 N N N 4.830  -2.887  2.401  5.132  0.406  1.805  N2   TRR 3  
TRR N3   N3   N 0 1 Y N N 2.769  -2.695  1.205  3.600  -0.869 0.588  N3   TRR 4  
TRR C4   C4   C 0 1 Y N N 1.787  -3.260  0.416  2.605  -0.985 -0.286 C4   TRR 5  
TRR N4   N4   N 0 1 N N N 0.711  -2.504  0.010  2.084  -2.230 -0.598 N4   TRR 6  
TRR C5   C5   C 0 1 Y N N 1.886  -4.590  0.033  2.099  0.166  -0.893 C5   TRR 7  
TRR C6   C6   C 0 1 Y N N 2.977  -5.342  0.449  2.648  1.387  -0.551 C6   TRR 8  
TRR C7   C7   C 0 1 N N N 0.818  -5.211  -0.829 0.974  0.080  -1.892 C7   TRR 9  
TRR C11  C11  C 0 1 Y N N 0.749  -6.707  -0.701 -0.345 0.059  -1.164 C11  TRR 10 
TRR C12  C12  C 0 1 Y N N 1.099  -7.514  -1.780 -0.995 1.246  -0.882 C12  TRR 11 
TRR C13  C13  C 0 1 Y N N 1.036  -8.909  -1.661 -2.209 1.231  -0.212 C13  TRR 12 
TRR C14  C14  C 0 1 Y N N 0.623  -9.484  -0.460 -2.769 0.021  0.181  C14  TRR 13 
TRR C15  C15  C 0 1 Y N N 0.273  -8.677  0.621  -2.115 -1.170 -0.110 C15  TRR 14 
TRR C16  C16  C 0 1 Y N N 0.338  -7.283  0.498  -0.901 -1.146 -0.780 C16  TRR 15 
TRR O13  O13  O 0 1 N N N 1.381  -9.731  -2.732 -2.848 2.399  0.066  O13  TRR 16 
TRR O14  O14  O 0 1 N N N 0.560  -10.857 -0.341 -3.960 0.002  0.840  O14  TRR 17 
TRR O15  O15  O 0 1 N N N -0.133 -9.269  1.816  -2.661 -2.357 0.268  O15  TRR 18 
TRR C17  C17  C 0 1 N N N 1.795  -9.144  -3.940 -2.030 3.450  -0.452 C17  TRR 19 
TRR C18  C18  C 0 1 N N N 1.739  -11.543 -0.024 -3.661 0.067  2.236  C18  TRR 20 
TRR C19  C19  C 0 1 N N N -0.473 -8.448  2.905  -1.762 -3.381 -0.161 C19  TRR 21 
TRR H1   H1   H 0 1 N N N 4.720  -5.307  1.527  4.024  2.284  0.574  H1   TRR 22 
TRR H21  1H2  H 0 1 N N N 5.611  -3.426  2.699  5.506  1.271  2.034  H21  TRR 23 
TRR H22  2H2  H 0 1 N N N 4.767  -1.939  2.679  5.481  -0.398 2.220  H22  TRR 24 
TRR H41  1H4  H 0 1 N N N 0.004  -2.900  -0.555 2.446  -3.026 -0.177 H41  TRR 25 
TRR H42  2H4  H 0 1 N N N 0.634  -1.558  0.279  1.358  -2.306 -1.236 H42  TRR 26 
TRR H6   H6   H 0 1 N N N 3.064  -6.396  0.151  2.277  2.297  -0.999 H6   TRR 27 
TRR H71  1H7  H 0 1 N N N 1.012  -4.949  -1.872 1.080  -0.832 -2.480 H71  TRR 28 
TRR H72  2H7  H 0 1 N N N -0.146 -4.798  -0.548 1.010  0.945  -2.555 H72  TRR 29 
TRR H12  H12  H 0 1 N N N 1.423  -7.055  -2.724 -0.557 2.186  -1.184 H12  TRR 30 
TRR H16  H16  H 0 1 N N N 0.063  -6.641  1.348  -0.390 -2.071 -1.003 H16  TRR 31 
TRR H171 1H17 H 0 0 N N N 2.298  -9.867  -4.582 -1.053 3.421  0.028  H171 TRR 32 
TRR H172 2H17 H 0 0 N N N 2.489  -8.322  -3.766 -1.911 3.321  -1.528 H172 TRR 33 
TRR H173 3H17 H 0 0 N N N 0.948  -8.744  -4.498 -2.504 4.411  -0.253 H173 TRR 34 
TRR H181 1H18 H 0 0 N N N 1.796  -11.763 1.042  -4.589 0.055  2.807  H181 TRR 35 
TRR H182 2H18 H 0 0 N N N 2.622  -10.960 -0.285 -3.050 -0.791 2.517  H182 TRR 36 
TRR H183 3H18 H 0 0 N N N 1.803  -12.491 -0.557 -3.116 0.987  2.448  H183 TRR 37 
TRR H191 1H19 H 0 0 N N N 0.415  -8.023  3.375  -2.159 -4.356 0.121  H191 TRR 38 
TRR H192 2H19 H 0 0 N N N -1.012 -9.006  3.671  -1.649 -3.334 -1.245 H192 TRR 39 
TRR H193 3H19 H 0 0 N N N -1.108 -7.618  2.597  -0.791 -3.234 0.312  H193 TRR 40 
# 
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 
TRR N1  C2   DOUB Y N 1  
TRR N1  C6   SING Y N 2  
TRR N1  H1   SING N N 3  
TRR C2  N2   SING N N 4  
TRR C2  N3   SING Y N 5  
TRR N2  H21  SING N N 6  
TRR N2  H22  SING N N 7  
TRR N3  C4   DOUB Y N 8  
TRR C4  N4   SING N N 9  
TRR C4  C5   SING Y N 10 
TRR N4  H41  SING N N 11 
TRR N4  H42  SING N N 12 
TRR C5  C6   DOUB Y N 13 
TRR C5  C7   SING N N 14 
TRR C6  H6   SING N N 15 
TRR C7  C11  SING N N 16 
TRR C7  H71  SING N N 17 
TRR C7  H72  SING N N 18 
TRR C11 C12  DOUB Y N 19 
TRR C11 C16  SING Y N 20 
TRR C12 C13  SING Y N 21 
TRR C12 H12  SING N N 22 
TRR C13 C14  DOUB Y N 23 
TRR C13 O13  SING N N 24 
TRR C14 C15  SING Y N 25 
TRR C14 O14  SING N N 26 
TRR C15 C16  DOUB Y N 27 
TRR C15 O15  SING N N 28 
TRR C16 H16  SING N N 29 
TRR O13 C17  SING N N 30 
TRR O14 C18  SING N N 31 
TRR O15 C19  SING N N 32 
TRR C17 H171 SING N N 33 
TRR C17 H172 SING N N 34 
TRR C17 H173 SING N N 35 
TRR C18 H181 SING N N 36 
TRR C18 H182 SING N N 37 
TRR C18 H183 SING N N 38 
TRR C19 H191 SING N N 39 
TRR C19 H192 SING N N 40 
TRR C19 H193 SING N N 41 
# 
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 
TRR SMILES           ACDLabs              10.04 O(c1cc(cc(OC)c1OC)Cc2c(nc(N)[nH+]c2)N)C                                                                                                          
TRR InChI            InChI                1.02b InChI=1/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1/fC14H19N4O3/h17H,15-16H2/q+1 
TRR InChIKey         InChI                1.02b IEDVJHCEMCRBQM-GUDWRDGWCI                                                                                                                        
TRR SMILES_CANONICAL CACTVS               3.341 COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC                                                                                                              
TRR SMILES           CACTVS               3.341 COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC                                                                                                              
TRR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N                                                                                                              
TRR SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N                                                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
TRR "SYSTEMATIC NAME" ACDLabs              10.04 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium         
TRR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine 
# 
