data_7X3
# 
_chem_comp.id                                    7X3 
_chem_comp.name                                  "N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C19 H20 Cl N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-27 
_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                        417.846 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7X3 
_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        2VWV 
_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 
7X3 C1   C1   C  0 1 N N N 4.620  7.538  10.229 4.620  7.538  10.229 C1   7X3 1  
7X3 O2   O2   O  0 1 N N N 5.829  8.192  10.629 5.829  8.192  10.629 O2   7X3 2  
7X3 C3   C3   C  0 1 Y N N 6.765  7.203  10.929 6.765  7.203  10.929 C3   7X3 3  
7X3 C4   C4   C  0 1 Y N N 6.514  5.846  10.738 6.514  5.846  10.738 C4   7X3 4  
7X3 C5   C5   C  0 1 Y N N 7.476  4.900  11.070 7.476  4.900  11.070 C5   7X3 5  
7X3 C6   C6   C  0 1 Y N N 8.695  5.297  11.585 8.695  5.297  11.585 C6   7X3 6  
7X3 N7   N7   N  0 1 N N N 9.595  4.272  11.910 9.595  4.272  11.910 N7   7X3 7  
7X3 C8   C8   C  0 1 Y N N 10.957 4.425  12.050 10.957 4.425  12.050 C8   7X3 8  
7X3 N9   N9   N  0 1 Y N N 11.658 3.330  12.455 11.658 3.330  12.455 N9   7X3 9  
7X3 C10  C10  C  0 1 Y N N 12.959 3.399  12.613 12.959 3.399  12.613 C10  7X3 10 
7X3 N11  N11  N  0 1 Y N N 13.587 4.548  12.358 13.587 4.548  12.358 N11  7X3 11 
7X3 C12  C12  C  0 1 Y N N 12.907 5.632  11.942 12.907 5.632  11.942 C12  7X3 12 
7X3 N13  N13  N  0 1 N N N 13.633 6.792  11.692 13.633 6.792  11.692 N13  7X3 13 
7X3 C14  C14  C  0 1 Y N N 13.071 7.950  11.128 13.071 7.950  11.128 C14  7X3 14 
7X3 C15  C15  C  0 1 Y N N 11.933 7.935  10.294 11.933 7.935  10.294 C15  7X3 15 
7X3 C16  C16  C  0 1 Y N N 11.488 9.163  9.778  11.488 9.163  9.778  C16  7X3 16 
7X3 O17  O17  O  0 1 N N N 10.391 9.303  8.975  10.391 9.303  8.975  O17  7X3 17 
7X3 C18  C18  C  0 1 N N N 9.909  8.108  8.326  9.909  8.108  8.326  C18  7X3 18 
7X3 C19  C19  C  0 1 Y N N 12.181 10.351 10.089 12.181 10.351 10.089 C19  7X3 19 
7X3 O20  O20  O  0 1 N N N 11.801 11.574 9.599  11.801 11.574 9.599  O20  7X3 20 
7X3 C21  C21  C  0 1 N N N 10.757 12.056 10.462 10.757 12.056 10.462 C21  7X3 21 
7X3 C22  C22  C  0 1 Y N N 13.313 10.351 10.895 13.313 10.351 10.895 C22  7X3 22 
7X3 O23  O23  O  0 1 N N N 13.920 11.575 11.129 13.920 11.575 11.129 O23  7X3 23 
7X3 C24  C24  C  0 1 N N N 15.010 11.531 12.076 15.010 11.531 12.076 C24  7X3 24 
7X3 C25  C25  C  0 1 Y N N 13.745 9.144  11.397 13.745 9.144  11.397 C25  7X3 25 
7X3 N26  N26  N  0 1 Y N N 11.571 5.591  11.777 11.571 5.591  11.777 N26  7X3 26 
7X3 C27  C27  C  0 1 Y N N 8.968  6.656  11.784 8.968  6.656  11.784 C27  7X3 27 
7X3 C28  C28  C  0 1 Y N N 7.988  7.575  11.451 7.988  7.575  11.451 C28  7X3 28 
7X3 CL1  CL1  CL 0 0 N N N 8.269  9.251  11.637 8.269  9.251  11.637 CL1  7X3 29 
7X3 H1C1 1H1C H  0 0 N N N 3.984  7.370  11.111 3.984  7.370  11.111 H1C1 7X3 30 
7X3 H1C2 2H1C H  0 0 N N N 4.084  8.170  9.505  4.084  8.170  9.505  H1C2 7X3 31 
7X3 H1C3 3H1C H  0 0 N N N 4.863  6.572  9.763  4.863  6.571  9.763  H1C3 7X3 32 
7X3 H4   H4   H  0 1 N N N 5.566  5.528  10.330 5.566  5.528  10.330 H4   7X3 33 
7X3 H5   H5   H  0 1 N N N 7.270  3.850  10.925 7.270  3.850  10.925 H5   7X3 34 
7X3 H7   H7   H  0 1 N N N 9.218  3.357  12.051 9.218  3.357  12.052 H7   7X3 35 
7X3 H27  H27  H  0 1 N N N 9.917  6.978  12.186 9.917  6.978  12.186 H27  7X3 36 
7X3 H10  H10  H  0 1 N N N 13.515 2.535  12.946 13.515 2.535  12.946 H10  7X3 37 
7X3 H13  H13  H  0 1 N N N 14.605 6.802  11.926 14.605 6.802  11.926 H13  7X3 38 
7X3 H15  H15  H  0 1 N N N 11.422 7.012  10.061 11.422 7.012  10.061 H15  7X3 39 
7X3 H25  H25  H  0 1 N N N 14.630 9.119  12.016 14.630 9.119  12.016 H25  7X3 40 
7X3 H181 1H18 H  0 0 N N N 9.786  8.299  7.250  9.786  8.299  7.250  H181 7X3 41 
7X3 H182 2H18 H  0 0 N N N 10.633 7.293  8.474  10.633 7.293  8.474  H182 7X3 42 
7X3 H183 3H18 H  0 0 N N N 8.940  7.821  8.760  8.940  7.821  8.760  H183 7X3 43 
7X3 H211 1H21 H  0 0 N N N 11.151 12.179 11.482 11.151 12.179 11.482 H211 7X3 44 
7X3 H212 2H21 H  0 0 N N N 10.393 13.025 10.090 10.393 13.025 10.090 H212 7X3 45 
7X3 H213 3H21 H  0 0 N N N 9.929  11.332 10.474 9.929  11.333 10.474 H213 7X3 46 
7X3 H241 1H24 H  0 0 N N N 15.967 11.520 11.534 15.967 11.520 11.534 H241 7X3 47 
7X3 H242 2H24 H  0 0 N N N 14.967 12.418 12.726 14.967 12.418 12.726 H242 7X3 48 
7X3 H243 3H24 H  0 0 N N N 14.926 10.622 12.690 14.926 10.622 12.690 H243 7X3 49 
# 
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 
7X3 C1  O2   SING N N 1  
7X3 O2  C3   SING N N 2  
7X3 C3  C4   SING N N 3  
7X3 C3  C28  DOUB N N 4  
7X3 C4  C5   DOUB N N 5  
7X3 C5  C6   SING Y N 6  
7X3 C6  N7   SING Y N 7  
7X3 C6  C27  DOUB Y N 8  
7X3 N7  C8   SING N N 9  
7X3 C8  N9   SING Y N 10 
7X3 C8  N26  DOUB N N 11 
7X3 N9  C10  DOUB N N 12 
7X3 C10 N11  SING Y N 13 
7X3 N11 C12  DOUB N N 14 
7X3 C12 N13  SING N N 15 
7X3 C12 N26  SING Y N 16 
7X3 N13 C14  SING Y N 17 
7X3 C14 C15  SING Y N 18 
7X3 C14 C25  DOUB Y N 19 
7X3 C15 C16  DOUB N N 20 
7X3 C16 O17  SING Y N 21 
7X3 C16 C19  SING N N 22 
7X3 O17 C18  SING Y N 23 
7X3 C19 O20  SING N N 24 
7X3 C19 C22  DOUB N N 25 
7X3 O20 C21  SING Y N 26 
7X3 C22 O23  SING Y N 27 
7X3 C22 C25  SING Y N 28 
7X3 O23 C24  SING N N 29 
7X3 C27 C28  SING N N 30 
7X3 C28 CL1  SING Y N 31 
7X3 C1  H1C1 SING N N 32 
7X3 C1  H1C2 SING N N 33 
7X3 C1  H1C3 SING N N 34 
7X3 C4  H4   SING N N 35 
7X3 C5  H5   SING N N 36 
7X3 N7  H7   SING Y N 37 
7X3 C27 H27  SING N N 38 
7X3 C10 H10  SING N N 39 
7X3 N13 H13  SING N N 40 
7X3 C15 H15  SING N N 41 
7X3 C25 H25  SING N N 42 
7X3 C18 H181 SING Y N 43 
7X3 C18 H182 SING N N 44 
7X3 C18 H183 SING N N 45 
7X3 C21 H211 SING N N 46 
7X3 C21 H212 SING N N 47 
7X3 C21 H213 SING N N 48 
7X3 C24 H241 SING Y N 49 
7X3 C24 H242 SING N N 50 
7X3 C24 H243 SING N N 51 
# 
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 
7X3 SMILES           ACDLabs              10.04 Clc3cc(Nc1ncnc(n1)Nc2cc(OC)c(OC)c(OC)c2)ccc3OC                                                                                                          
7X3 InChI            InChI                1.02b InChI=1/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)/f/h23-24H 
7X3 InChIKey         InChI                1.02b ZVWFECUPYCFYBL-DVIAZDKACM                                                                                                                               
7X3 SMILES_CANONICAL CACTVS               3.341 COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl                                                                                                          
7X3 SMILES           CACTVS               3.341 COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl                                                                                                          
7X3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1Cl)Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC                                                                                                          
7X3 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1Cl)Nc2ncnc(n2)Nc3cc(c(c(c3)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 
7X3 "SYSTEMATIC NAME" ACDLabs              10.04 "N-(3-chloro-4-methoxyphenyl)-N'-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine"  
7X3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-(3-chloro-4-methoxy-phenyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine" 
# 
