data_AM0
# 
_chem_comp.id                                    AM0 
_chem_comp.name                                  N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H23 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-21 
_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                        469.495 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AM0 
_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        3BYM 
_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 
AM0 N3   N3   N 0 1 Y N N 25.065 34.894 81.762 1.264  -1.604 0.030  N3   AM0 1  
AM0 C7   C7   C 0 1 Y N N 23.758 34.942 82.133 0.464  -2.641 0.202  C7   AM0 2  
AM0 N4   N4   N 0 1 Y N N 23.340 35.746 83.142 -0.847 -2.473 0.217  N4   AM0 3  
AM0 C8   C8   C 0 1 Y N N 24.258 36.581 83.856 -1.366 -1.259 0.059  C8   AM0 4  
AM0 N5   N5   N 0 1 Y N N 25.594 36.496 83.451 -0.566 -0.214 -0.114 N5   AM0 5  
AM0 C10  C10  C 0 1 Y N N 25.974 35.670 82.424 0.752  -0.386 -0.129 C10  AM0 6  
AM0 N2   N2   N 0 1 N N N 27.306 35.627 82.025 1.588  0.699  -0.309 N2   AM0 7  
AM0 C11  C11  C 0 1 Y N N 29.600 35.963 82.198 3.560  -0.638 -0.704 C11  AM0 8  
AM0 C13  C13  C 0 1 Y N N 28.328 36.521 82.350 2.976  0.532  -0.235 C13  AM0 9  
AM0 C14  C14  C 0 1 Y N N 28.148 37.881 82.823 3.768  1.536  0.305  C14  AM0 10 
AM0 C15  C15  C 0 1 Y N N 29.273 38.678 83.150 5.143  1.372  0.377  C15  AM0 11 
AM0 C16  C16  C 0 1 Y N N 30.546 38.068 82.976 5.728  0.201  -0.092 C16  AM0 12 
AM0 C17  C17  C 0 1 Y N N 30.743 36.739 82.514 4.934  -0.803 -0.632 C17  AM0 13 
AM0 O1   O1   O 0 1 N N N 31.605 38.885 83.277 7.078  0.040  -0.022 O1   AM0 14 
AM0 O2   O2   O 0 1 N N N 32.048 36.284 82.422 5.506  -1.949 -1.091 O2   AM0 15 
AM0 C9   C9   C 0 1 N N N 32.114 38.653 84.586 7.599  -0.561 1.166  C9   AM0 16 
AM0 C1   C1   C 0 1 Y N N 25.831 40.269 87.643 -6.032 -3.548 0.522  C1   AM0 17 
AM0 C2   C2   C 0 1 Y N N 24.393 40.098 87.496 -6.114 -2.187 0.330  C2   AM0 18 
AM0 C3   C3   C 0 1 Y N N 23.854 39.137 86.523 -4.945 -1.435 0.188  C3   AM0 19 
AM0 C4   C4   C 0 1 Y N N 24.791 38.350 85.692 -3.698 -2.078 0.244  C4   AM0 20 
AM0 C5   C5   C 0 1 Y N N 26.252 38.553 85.871 -3.635 -3.449 0.438  C5   AM0 21 
AM0 C6   C6   C 0 1 Y N N 26.781 39.504 86.841 -4.798 -4.178 0.576  C6   AM0 22 
AM0 N6   N6   N 0 1 Y N N 22.573 38.725 86.142 -4.706 -0.111 -0.008 N6   AM0 23 
AM0 C12  C12  C 0 1 Y N N 22.655 37.791 85.188 -3.416 0.100  -0.076 C12  AM0 24 
AM0 N7   N7   N 0 1 Y N N 23.936 37.528 84.876 -2.744 -1.085 0.074  N7   AM0 25 
AM0 N1   N1   N 0 1 N N N 21.466 37.138 84.592 -2.822 1.330  -0.269 N1   AM0 26 
AM0 O3   O3   O 0 1 N N N 29.213 39.990 83.654 5.918  2.356  0.906  O3   AM0 27 
AM0 C18  C18  C 0 1 N N N 32.313 34.940 81.981 4.630  -2.939 -1.634 C18  AM0 28 
AM0 C19  C19  C 0 1 N N N 28.019 40.803 83.544 5.250  3.531  1.367  C19  AM0 29 
AM0 C20  C20  C 0 1 Y N N 18.239 38.056 86.349 -3.943 4.755  -0.991 C20  AM0 30 
AM0 C21  C21  C 0 1 Y N N 17.490 38.246 85.115 -5.152 4.782  -0.320 C21  AM0 31 
AM0 C22  C22  C 0 1 Y N N 17.992 38.107 83.768 -5.588 3.665  0.369  C22  AM0 32 
AM0 C23  C23  C 0 1 Y N N 19.369 37.740 83.639 -4.819 2.519  0.387  C23  AM0 33 
AM0 C24  C24  C 0 1 Y N N 20.168 37.529 84.828 -3.604 2.489  -0.286 C24  AM0 34 
AM0 C25  C25  C 0 1 Y N N 19.618 37.687 86.192 -3.168 3.612  -0.977 C25  AM0 35 
AM0 H7   H7   H 0 1 N N N 23.038 34.327 81.614 0.883  -3.628 0.331  H7   AM0 36 
AM0 HN2  HN2  H 0 1 N N N 27.563 34.863 81.433 1.214  1.576  -0.486 HN2  AM0 37 
AM0 H11  H11  H 0 1 N N N 29.711 34.949 81.843 2.943  -1.420 -1.120 H11  AM0 38 
AM0 H14  H14  H 0 1 N N N 27.153 38.287 82.926 3.313  2.445  0.669  H14  AM0 39 
AM0 H9   H9   H 0 1 N N N 33.212 38.593 84.548 8.684  -0.631 1.092  H9   AM0 40 
AM0 H9A  H9A  H 0 1 N N N 31.815 39.479 85.247 7.332  0.049  2.029  H9A  AM0 41 
AM0 H9B  H9B  H 0 1 N N N 31.709 37.707 84.974 7.178  -1.559 1.283  H9B  AM0 42 
AM0 H1   H1   H 0 1 N N N 26.205 40.981 88.364 -6.936 -4.128 0.636  H1   AM0 43 
AM0 H2   H2   H 0 1 N N N 23.718 40.681 88.105 -7.078 -1.702 0.289  H2   AM0 44 
AM0 H5   H5   H 0 1 N N N 26.940 37.981 85.267 -2.677 -3.946 0.481  H5   AM0 45 
AM0 H6   H6   H 0 1 N N N 27.846 39.639 86.963 -4.747 -5.246 0.728  H6   AM0 46 
AM0 HN1  HN1  H 0 1 N N N 21.617 36.363 83.978 -1.862 1.391  -0.394 HN1  AM0 47 
AM0 H18  H18  H 0 1 N N N 32.381 34.920 80.883 3.918  -3.252 -0.871 H18  AM0 48 
AM0 H18A H18A H 0 0 N N N 33.263 34.593 82.413 4.091  -2.520 -2.484 H18A AM0 49 
AM0 H18B H18B H 0 0 N N N 31.497 34.279 82.310 5.213  -3.799 -1.962 H18B AM0 50 
AM0 H19  H19  H 0 1 N N N 27.621 41.009 84.549 5.983  4.234  1.764  H19  AM0 51 
AM0 H19A H19A H 0 0 N N N 28.266 41.752 83.046 4.714  3.994  0.538  H19A AM0 52 
AM0 H19B H19B H 0 0 N N N 27.263 40.265 82.954 4.543  3.263  2.152  H19B AM0 53 
AM0 H20  H20  H 0 1 N N N 17.786 38.184 87.321 -3.607 5.628  -1.532 H20  AM0 54 
AM0 H21  H21  H 0 1 N N N 16.450 38.519 85.218 -5.756 5.677  -0.333 H21  AM0 55 
AM0 H22  H22  H 0 1 N N N 17.363 38.271 82.906 -6.532 3.690  0.893  H22  AM0 56 
AM0 H23  H23  H 0 1 N N N 19.810 37.621 82.660 -5.160 1.647  0.926  H23  AM0 57 
AM0 H25  H25  H 0 1 N N N 20.244 37.527 87.057 -2.225 3.592  -1.502 H25  AM0 58 
# 
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 
AM0 N3  C7   DOUB Y N 1  
AM0 N3  C10  SING Y N 2  
AM0 C7  N4   SING Y N 3  
AM0 N4  C8   DOUB N N 4  
AM0 C8  N5   SING Y N 5  
AM0 C8  N7   SING Y N 6  
AM0 N5  C10  DOUB N N 7  
AM0 C10 N2   SING Y N 8  
AM0 N2  C13  SING N N 9  
AM0 C11 C13  DOUB N N 10 
AM0 C11 C17  SING N N 11 
AM0 C13 C14  SING Y N 12 
AM0 C14 C15  DOUB Y N 13 
AM0 C15 C16  SING N N 14 
AM0 C15 O3   SING Y N 15 
AM0 C16 C17  DOUB Y N 16 
AM0 C16 O1   SING N N 17 
AM0 C17 O2   SING Y N 18 
AM0 O1  C9   SING N N 19 
AM0 O2  C18  SING Y N 20 
AM0 C1  C2   DOUB N N 21 
AM0 C1  C6   SING N N 22 
AM0 C2  C3   SING N N 23 
AM0 C3  C4   DOUB N N 24 
AM0 C3  N6   SING N N 25 
AM0 C4  C5   SING N N 26 
AM0 C4  N7   SING N N 27 
AM0 C5  C6   DOUB Y N 28 
AM0 N6  C12  DOUB Y N 29 
AM0 C12 N7   SING N N 30 
AM0 C12 N1   SING Y N 31 
AM0 N1  C24  SING N N 32 
AM0 O3  C19  SING Y N 33 
AM0 C20 C21  DOUB Y N 34 
AM0 C20 C25  SING Y N 35 
AM0 C21 C22  SING Y N 36 
AM0 C22 C23  DOUB Y N 37 
AM0 C23 C24  SING N N 38 
AM0 C24 C25  DOUB N N 39 
AM0 C7  H7   SING Y N 40 
AM0 N2  HN2  SING Y N 41 
AM0 C11 H11  SING N N 42 
AM0 C14 H14  SING N N 43 
AM0 C9  H9   SING N N 44 
AM0 C9  H9A  SING N N 45 
AM0 C9  H9B  SING N N 46 
AM0 C1  H1   SING N N 47 
AM0 C2  H2   SING N N 48 
AM0 C5  H5   SING N N 49 
AM0 C6  H6   SING N N 50 
AM0 N1  HN1  SING N N 51 
AM0 C18 H18  SING Y N 52 
AM0 C18 H18A SING Y N 53 
AM0 C18 H18B SING N N 54 
AM0 C19 H19  SING Y N 55 
AM0 C19 H19A SING N N 56 
AM0 C19 H19B SING Y N 57 
AM0 C20 H20  SING N N 58 
AM0 C21 H21  SING Y N 59 
AM0 C22 H22  SING N N 60 
AM0 C23 H23  SING Y N 61 
AM0 C25 H25  SING N N 62 
# 
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 
AM0 SMILES           ACDLabs              10.04 O(c1cc(cc(OC)c1OC)Nc2ncnc(n2)n3c5ccccc5nc3Nc4ccccc4)C                                                                                                                              
AM0 InChI            InChI                1.02b InChI=1/C25H23N7O3/c1-33-20-13-17(14-21(34-2)22(20)35-3)28-23-26-15-27-24(31-23)32-19-12-8-7-11-18(19)30-25(32)29-16-9-5-4-6-10-16/h4-15H,1-3H3,(H,29,30)(H,26,27,28,31)/f/h28-29H 
AM0 InChIKey         InChI                1.02b OYDJAYPDIUTXRU-LKHHGCNMCK                                                                                                                                                          
AM0 SMILES_CANONICAL CACTVS               3.341 COc1cc(Nc2ncnc(n2)n3c(Nc4ccccc4)nc5ccccc35)cc(OC)c1OC                                                                                                                              
AM0 SMILES           CACTVS               3.341 COc1cc(Nc2ncnc(n2)n3c(Nc4ccccc4)nc5ccccc35)cc(OC)c1OC                                                                                                                              
AM0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)Nc2ncnc(n2)n3c4ccccc4nc3Nc5ccccc5                                                                                                                                
AM0 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)Nc2ncnc(n2)n3c4ccccc4nc3Nc5ccccc5                                                                                                                                
# 
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 
AM0 "SYSTEMATIC NAME" ACDLabs              10.04 N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine 
AM0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-phenyl-1-[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]benzimidazol-2-amine     
# 
