data_T2A
# 
_chem_comp.id                                    T2A 
_chem_comp.name                                  5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-09 
_chem_comp.pdbx_modified_date                    2008-10-31 
_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                        391.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T2A 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3EOC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
T2A N1   N1   N 0 1 Y N N -17.480 55.461 56.012 -2.526 0.529  -0.214 N1   T2A 1  
T2A C5   C5   C 0 1 Y N N -15.777 54.809 54.430 -0.718 2.054  -0.615 C5   T2A 2  
T2A C6   C6   C 0 1 Y N N -16.283 55.663 55.376 -2.097 1.804  -0.544 C6   T2A 3  
T2A C7   C7   C 0 1 Y N N -15.792 56.826 55.920 -3.238 2.564  -0.734 C7   T2A 4  
T2A C10  C10  C 0 1 Y N N -18.923 56.546 57.801 -4.758 -0.592 0.085  C10  T2A 5  
T2A C13  C13  C 0 1 Y N N -21.014 56.776 59.523 -6.410 -2.745 0.636  C13  T2A 6  
T2A C15  C15  C 0 1 Y N N -20.196 56.640 57.283 -4.241 -1.889 0.088  C15  T2A 7  
T2A C20  C20  C 0 1 Y N N -21.142 51.359 56.556 4.308  -1.410 -0.187 C20  T2A 8  
T2A C21  C21  C 0 1 Y N N -21.994 50.758 55.649 4.715  -0.168 0.285  C21  T2A 9  
T2A C22  C22  C 0 1 Y N N -21.635 50.698 54.316 3.770  0.749  0.730  C22  T2A 10 
T2A N2   N2   N 0 1 Y N N -18.267 54.293 55.667 -1.563 -0.456 0.030  N2   T2A 11 
T2A C3   C3   C 0 1 Y N N -17.698 53.517 54.731 -0.288 -0.153 -0.053 C3   T2A 12 
T2A N4   N4   N 0 1 Y N N -16.518 53.737 54.128 0.128  1.080  -0.365 N4   T2A 13 
T2A N8   N8   N 0 1 Y N N -16.728 57.254 56.841 -4.286 1.776  -0.526 N8   T2A 14 
T2A C9   C9   C 0 1 Y N N -17.764 56.415 56.901 -3.877 0.557  -0.214 C9   T2A 15 
T2A C11  C11  C 0 1 Y N N -18.675 56.566 59.159 -6.111 -0.385 0.361  C11  T2A 16 
T2A C12  C12  C 0 1 Y N N -19.734 56.683 60.030 -6.928 -1.462 0.635  C12  T2A 17 
T2A C14  C14  C 0 1 Y N N -21.249 56.756 58.162 -5.070 -2.957 0.363  C14  T2A 18 
T2A C16  C16  C 0 1 N N N -14.570 57.586 55.689 -3.282 4.023  -1.109 C16  T2A 19 
T2A N17  N17  N 0 1 N N N -18.358 52.350 54.303 0.656  -1.141 0.192  N17  T2A 20 
T2A C18  C18  C 0 1 Y N N -19.575 51.831 54.793 2.017  -0.815 0.225  C18  T2A 21 
T2A C19  C19  C 0 1 Y N N -19.938 51.884 56.126 2.961  -1.731 -0.220 C19  T2A 22 
T2A C23  C23  C 0 1 Y N N -20.434 51.231 53.898 2.423  0.424  0.703  C23  T2A 23 
T2A O24  O24  O 0 1 N N N -22.487 50.102 53.398 4.167  1.965  1.193  O24  T2A 24 
T2A C25  C25  C 0 1 N N N -21.684 49.548 52.361 3.142  2.857  1.634  C25  T2A 25 
T2A O26  O26  O 0 1 N N N -23.204 50.231 56.080 6.039  0.151  0.312  O26  T2A 26 
T2A C27  C27  C 0 1 N N N -22.971 48.868 56.424 6.579  0.780  -0.851 C27  T2A 27 
T2A O28  O28  O 0 1 N N N -21.501 51.415 57.898 5.233  -2.307 -0.623 O28  T2A 28 
T2A C29  C29  C 0 1 N N N -20.581 52.292 58.545 4.744  -3.564 -1.095 C29  T2A 29 
T2A H5   H5   H 0 1 N N N -14.826 54.993 53.952 -0.355 3.039  -0.870 H5   T2A 30 
T2A H13  H13  H 0 1 N N N -21.848 56.866 60.203 -7.054 -3.584 0.851  H13  T2A 31 
T2A H15  H15  H 0 1 N N N -20.363 56.623 56.216 -3.196 -2.056 -0.125 H15  T2A 32 
T2A H11  H11  H 0 1 N N N -17.664 56.491 59.532 -6.516 0.616  0.361  H11  T2A 33 
T2A H12  H12  H 0 1 N N N -19.565 56.702 61.097 -7.975 -1.303 0.848  H12  T2A 34 
T2A H14  H14  H 0 1 N N N -22.259 56.831 57.787 -4.672 -3.961 0.366  H14  T2A 35 
T2A H16  H16  H 0 1 N N N -14.455 57.777 54.612 -3.297 4.119  -2.194 H16  T2A 36 
T2A H16A H16A H 0 0 N N N -14.627 58.544 56.227 -4.180 4.478  -0.691 H16A T2A 37 
T2A H16B H16B H 0 0 N N N -13.706 57.011 56.053 -2.401 4.527  -0.712 H16B T2A 38 
T2A HN17 HN17 H 0 0 N N N -17.916 51.832 53.571 0.373  -2.056 0.340  HN17 T2A 39 
T2A H19  H19  H 0 1 N N N -19.271 52.342 56.841 2.644  -2.695 -0.591 H19  T2A 40 
T2A H23  H23  H 0 1 N N N -20.163 51.177 52.854 1.688  1.136  1.049  H23  T2A 41 
T2A H25  H25  H 0 1 N N N -22.297 49.405 51.459 2.461  3.066  0.809  H25  T2A 42 
T2A H25A H25A H 0 0 N N N -20.853 50.233 52.135 2.588  2.398  2.454  H25A T2A 43 
T2A H25B H25B H 0 0 N N N -21.281 48.578 52.688 3.593  3.788  1.977  H25B T2A 44 
T2A H27  H27  H 0 1 N N N -22.911 48.263 55.507 6.453  0.122  -1.711 H27  T2A 45 
T2A H27A H27A H 0 0 N N N -22.025 48.787 56.979 6.055  1.719  -1.033 H27A T2A 46 
T2A H27B H27B H 0 0 N N N -23.797 48.502 57.051 7.639  0.980  -0.698 H27B T2A 47 
T2A H29  H29  H 0 1 N N N -19.748 52.518 57.863 4.202  -4.067 -0.294 H29  T2A 48 
T2A H29A H29A H 0 0 N N N -21.095 53.226 58.818 4.074  -3.400 -1.939 H29A T2A 49 
T2A H29B H29B H 0 0 N N N -20.191 51.809 59.453 5.582  -4.185 -1.412 H29B T2A 50 
# 
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 
T2A C6  N1   SING Y N 1  
T2A N2  N1   SING Y N 2  
T2A N1  C9   SING N N 3  
T2A N4  C5   DOUB Y N 4  
T2A C5  C6   SING Y N 5  
T2A C5  H5   SING Y N 6  
T2A C6  C7   DOUB Y N 7  
T2A C16 C7   SING Y N 8  
T2A C7  N8   SING N N 9  
T2A C9  C10  SING Y N 10 
T2A C15 C10  DOUB Y N 11 
T2A C10 C11  SING N N 12 
T2A C14 C13  DOUB N N 13 
T2A C13 C12  SING Y N 14 
T2A C13 H13  SING N N 15 
T2A C15 C14  SING Y N 16 
T2A C15 H15  SING Y N 17 
T2A C21 C20  DOUB Y N 18 
T2A C19 C20  SING Y N 19 
T2A C20 O28  SING Y N 20 
T2A C22 C21  SING Y N 21 
T2A C21 O26  SING N N 22 
T2A O24 C22  SING Y N 23 
T2A C23 C22  DOUB N N 24 
T2A C3  N2   DOUB N N 25 
T2A N4  C3   SING Y N 26 
T2A N17 C3   SING N N 27 
T2A N8  C9   DOUB N N 28 
T2A C11 C12  DOUB N N 29 
T2A C11 H11  SING N N 30 
T2A C12 H12  SING N N 31 
T2A C14 H14  SING N N 32 
T2A C16 H16  SING N N 33 
T2A C16 H16A SING N N 34 
T2A C16 H16B SING Y N 35 
T2A N17 C18  SING Y N 36 
T2A N17 HN17 SING N N 37 
T2A C23 C18  SING Y N 38 
T2A C18 C19  DOUB Y N 39 
T2A C19 H19  SING N N 40 
T2A C23 H23  SING N N 41 
T2A C25 O24  SING N N 42 
T2A C25 H25  SING N N 43 
T2A C25 H25A SING N N 44 
T2A C25 H25B SING N N 45 
T2A O26 C27  SING N N 46 
T2A C27 H27  SING N N 47 
T2A C27 H27A SING N N 48 
T2A C27 H27B SING N N 49 
T2A O28 C29  SING N N 50 
T2A C29 H29  SING N N 51 
T2A C29 H29A SING N N 52 
T2A C29 H29B SING N N 53 
# 
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 
T2A SMILES           ACDLabs              10.04 n1c(nn2c(c1)c(nc2c3ccccc3)C)Nc4cc(OC)c(OC)c(OC)c4                                                                                           
T2A InChI            InChI                1.02b InChI=1/C21H21N5O3/c1-13-16-12-22-21(25-26(16)20(23-13)14-8-6-5-7-9-14)24-15-10-17(27-2)19(29-4)18(11-15)28-3/h5-12H,1-4H3,(H,24,25)/f/h24H 
T2A InChIKey         InChI                1.02b HOOQLZPFGONGJY-LQFNOIFHCV                                                                                                                   
T2A SMILES_CANONICAL CACTVS               3.341 COc1cc(Nc2ncc3n(n2)c(nc3C)c4ccccc4)cc(OC)c1OC                                                                                               
T2A SMILES           CACTVS               3.341 COc1cc(Nc2ncc3n(n2)c(nc3C)c4ccccc4)cc(OC)c1OC                                                                                               
T2A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2cnc(nn2c(n1)c3ccccc3)Nc4cc(c(c(c4)OC)OC)OC                                                                                             
T2A SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2cnc(nn2c(n1)c3ccccc3)Nc4cc(c(c(c4)OC)OC)OC                                                                                             
# 
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 
T2A "SYSTEMATIC NAME" ACDLabs              10.04 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine 
T2A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine 
# 
