data_994
# 
_chem_comp.id                                    994 
_chem_comp.name                                  4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        430.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     994 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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                  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 
994 C1   C1   C 0 1 Y N N 11.207 18.055 41.251 6.470  1.399  11.032 C1   994 1  
994 C2   C2   C 0 1 Y N N 10.565 19.031 42.078 5.492  0.688  10.336 C2   994 2  
994 C3   C3   C 0 1 Y N N 9.225  18.798 42.499 5.572  0.567  8.949  C3   994 3  
994 C4   C4   C 0 1 Y N N 8.512  17.609 42.112 6.629  1.158  8.254  C4   994 4  
994 C5   C5   C 0 1 Y N N 9.175  16.660 41.292 7.607  1.869  8.953  C5   994 5  
994 C6   C6   C 0 1 Y N N 10.507 16.858 40.854 7.527  1.990  10.340 C6   994 6  
994 N9   N9   N 0 1 N N N 7.200  17.298 42.469 6.710  1.036  6.854  N9   994 7  
994 C10  C10  C 0 1 Y N N 6.454  17.735 43.541 5.727  0.903  5.849  C10  994 8  
994 N11  N11  N 0 1 Y N N 6.955  18.617 44.424 4.448  0.883  6.255  N11  994 9  
994 C12  C12  C 0 1 Y N N 6.211  19.052 45.506 3.579  0.754  5.244  C12  994 10 
994 N13  N13  N 0 1 Y N N 4.945  18.516 45.590 3.862  0.649  3.940  N13  994 11 
994 C14  C14  C 0 1 Y N N 4.525  17.645 44.664 5.179  0.684  3.684  C14  994 12 
994 N15  N15  N 0 1 Y N N 5.235  17.212 43.615 6.168  0.808  4.584  N15  994 13 
994 O17  O17  O 0 1 N N N 11.076 15.853 40.047 8.489  2.687  11.007 O17  994 14 
994 C18  C18  C 0 1 N N N 11.039 16.148 38.661 8.265  4.083  11.193 C18  994 15 
994 O22  O22  O 0 1 N N N 12.514 18.269 40.841 6.392  1.517  12.388 O22  994 16 
994 C23  C23  C 0 1 N N N 13.433 17.726 41.794 7.036  0.508  13.163 C23  994 17 
994 O27  O27  O 0 1 N N N 11.280 20.204 42.463 4.454  0.106  11.000 O27  994 18 
994 C28  C28  C 0 1 N N N 10.486 21.392 42.622 3.498  -0.603 10.214 C28  994 19 
994 C32  C32  C 0 1 Y N N 6.804  20.049 46.495 2.176  0.727  5.603  C32  994 20 
994 C33  C33  C 0 1 Y N N 8.121  20.508 46.268 1.463  1.918  5.663  C33  994 21 
994 C34  C34  C 0 1 Y N N 8.754  21.434 47.126 0.116  1.899  6.008  C34  994 22 
994 C35  C35  C 0 1 Y N N 8.041  21.906 48.237 -0.466 0.672  6.281  C35  994 23 
994 N36  N36  N 0 1 Y N N 6.781  21.488 48.491 0.194  -0.506 6.233  N36  994 24 
994 C37  C37  C 0 1 Y N N 6.149  20.577 47.658 1.507  -0.457 5.894  C37  994 25 
994 N41  N41  N 0 1 N N N 4.873  20.193 47.981 2.215  -1.672 5.839  N41  994 26 
994 C42  C42  C 0 1 Y N N 4.318  20.288 49.227 2.077  -2.891 6.536  C42  994 27 
994 C43  C43  C 0 1 Y N N 3.519  21.400 49.612 2.440  -4.090 5.923  C43  994 28 
994 C44  C44  C 0 1 Y N N 2.963  21.466 50.916 2.304  -5.295 6.612  C44  994 29 
994 C45  C45  C 0 1 Y N N 3.209  20.415 51.838 1.805  -5.301 7.915  C45  994 30 
994 C46  C46  C 0 1 Y N N 4.007  19.305 51.456 1.442  -4.102 8.528  C46  994 31 
994 C47  C47  C 0 1 Y N N 4.559  19.243 50.157 1.578  -2.897 7.839  C47  994 32 
994 H3   H3   H 0 1 N N N 8.733  19.530 43.123 4.807  0.012  8.411  H3   994 33 
994 H5   H5   H 0 1 N N N 8.651  15.764 40.994 8.433  2.331  8.417  H5   994 34 
994 HN9  HN9  H 0 1 N N N 6.731  16.663 41.855 7.659  1.045  6.495  HN9  994 35 
994 H14  H14  H 0 1 N N N 3.523  17.257 44.773 5.475  0.602  2.645  H14  994 36 
994 H181 1H18 H 0 0 N N N 11.029 17.239 38.518 8.954  4.650  10.562 H181 994 37 
994 H182 2H18 H 0 0 N N N 11.927 15.722 38.172 8.421  4.341  12.244 H182 994 38 
994 H183 3H18 H 0 0 N N N 10.131 15.712 38.218 7.237  4.319  10.911 H183 994 39 
994 H231 1H23 H 0 0 N N N 14.415 17.587 41.319 8.088  0.442  12.874 H231 994 40 
994 H232 2H23 H 0 0 N N N 13.532 18.418 42.643 6.540  -0.452 12.997 H232 994 41 
994 H233 3H23 H 0 0 N N N 13.059 16.756 42.152 6.967  0.774  14.220 H233 994 42 
994 H281 1H28 H 0 0 N N N 10.283 21.558 43.690 4.001  -1.396 9.655  H281 994 43 
994 H282 2H28 H 0 0 N N N 11.032 22.255 42.214 3.008  0.089  9.524  H282 994 44 
994 H283 3H28 H 0 0 N N N 9.535  21.272 42.083 2.751  -1.045 10.877 H283 994 45 
994 H33  H33  H 0 1 N N N 8.662  20.138 45.409 1.941  2.871  5.447  H33  994 46 
994 H34  H34  H 0 1 N N N 9.762  21.770 46.931 -0.460 2.816  6.063  H34  994 47 
994 H35  H35  H 0 1 N N N 8.507  22.617 48.903 -1.514 0.603  6.554  H35  994 48 
994 HN41 HN41 H 0 0 N N N 4.305  19.815 47.250 2.975  -1.674 5.165  HN41 994 49 
994 H43  H43  H 0 1 N N N 3.335  22.198 48.908 2.830  -4.097 4.909  H43  994 50 
994 H44  H44  H 0 1 N N N 2.356  22.311 51.205 2.587  -6.228 6.134  H44  994 51 
994 H45  H45  H 0 1 N N N 2.788  20.460 52.832 1.699  -6.239 8.452  H45  994 52 
994 H46  H46  H 0 1 N N N 4.192  18.507 52.159 1.054  -4.106 9.543  H46  994 53 
994 H47  H47  H 0 1 N N N 5.167  18.397 49.870 1.293  -1.968 8.326  H47  994 54 
# 
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 
994 C18 O17  SING N N 1  
994 O17 C6   SING N N 2  
994 O22 C1   SING N N 3  
994 O22 C23  SING N N 4  
994 C6  C1   DOUB Y N 5  
994 C6  C5   SING Y N 6  
994 C1  C2   SING Y N 7  
994 C5  C4   DOUB Y N 8  
994 C2  O27  SING N N 9  
994 C2  C3   DOUB Y N 10 
994 C4  N9   SING N N 11 
994 C4  C3   SING Y N 12 
994 O27 C28  SING N N 13 
994 N9  C10  SING N N 14 
994 C10 N15  DOUB Y N 15 
994 C10 N11  SING Y N 16 
994 N15 C14  SING Y N 17 
994 N11 C12  DOUB Y N 18 
994 C14 N13  DOUB Y N 19 
994 C12 N13  SING Y N 20 
994 C12 C32  SING N N 21 
994 C33 C32  DOUB Y N 22 
994 C33 C34  SING Y N 23 
994 C32 C37  SING Y N 24 
994 C34 C35  DOUB Y N 25 
994 C37 N41  SING N N 26 
994 C37 N36  DOUB Y N 27 
994 N41 C42  SING N N 28 
994 C35 N36  SING Y N 29 
994 C42 C43  DOUB Y N 30 
994 C42 C47  SING Y N 31 
994 C43 C44  SING Y N 32 
994 C47 C46  DOUB Y N 33 
994 C44 C45  DOUB Y N 34 
994 C46 C45  SING Y N 35 
994 C3  H3   SING N N 36 
994 C5  H5   SING N N 37 
994 N9  HN9  SING N N 38 
994 C14 H14  SING N N 39 
994 C18 H181 SING N N 40 
994 C18 H182 SING N N 41 
994 C18 H183 SING N N 42 
994 C23 H231 SING N N 43 
994 C23 H232 SING N N 44 
994 C23 H233 SING N N 45 
994 C28 H281 SING N N 46 
994 C28 H282 SING N N 47 
994 C28 H283 SING N N 48 
994 C33 H33  SING N N 49 
994 C34 H34  SING N N 50 
994 C35 H35  SING N N 51 
994 N41 HN41 SING N N 52 
994 C43 H43  SING N N 53 
994 C44 H44  SING N N 54 
994 C45 H45  SING N N 55 
994 C46 H46  SING N N 56 
994 C47 H47  SING N N 57 
# 
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 
994 SMILES           ACDLabs              10.04 n1cnc(nc1c3cccnc3Nc2ccccc2)Nc4cc(OC)c(OC)c(OC)c4                                                                                                                       
994 InChI            InChI                1.02b InChI=1/C23H22N6O3/c1-30-18-12-16(13-19(31-2)20(18)32-3)28-23-26-14-25-22(29-23)17-10-7-11-24-21(17)27-15-8-5-4-6-9-15/h4-14H,1-3H3,(H,24,27)(H,25,26,28,29)/f/h27-28H 
994 InChIKey         InChI                1.02b YRSYWYSGZPRSOP-VEORKLDJCT                                                                                                                                              
994 SMILES_CANONICAL CACTVS               3.341 COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccccc4)cc(OC)c1OC                                                                                                                         
994 SMILES           CACTVS               3.341 COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccccc4)cc(OC)c1OC                                                                                                                         
994 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)Nc2ncnc(n2)c3cccnc3Nc4ccccc4                                                                                                                         
994 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)Nc2ncnc(n2)c3cccnc3Nc4ccccc4                                                                                                                         
# 
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 
994 "SYSTEMATIC NAME" ACDLabs              10.04 4-[2-(phenylamino)pyridin-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine 
994 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(2-phenylazanylpyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine  
# 
