data_7X2
# 
_chem_comp.id                                    7X2 
_chem_comp.name                                  
;N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C20 H19 Cl N4 O5" 
_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                        430.842 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7X2 
_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        2VWW 
_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 
7X2 C1   C1   C  0 1 N N N 15.695 11.776 11.060 15.695 11.776 11.060 C1   7X2 1  
7X2 O2   O2   O  0 1 N N N 14.416 11.771 10.430 14.416 11.771 10.430 O2   7X2 2  
7X2 C3   C3   C  0 1 Y N N 13.744 10.586 10.478 13.744 10.586 10.478 C3   7X2 3  
7X2 C4   C4   C  0 1 Y N N 14.240 9.425  11.045 14.240 9.425  11.045 C4   7X2 4  
7X2 C5   C5   C  0 1 Y N N 13.457 8.259  11.025 13.457 8.259  11.025 C5   7X2 5  
7X2 N6   N6   N  0 1 N N N 13.967 7.103  11.600 13.967 7.103  11.600 N6   7X2 6  
7X2 C7   C7   C  0 1 Y N N 13.306 5.920  11.861 13.306 5.920  11.861 C7   7X2 7  
7X2 N8   N8   N  0 1 Y N N 14.065 4.904  12.279 14.065 4.904  12.279 N8   7X2 8  
7X2 C9   C9   C  0 1 Y N N 13.558 3.725  12.596 13.558 3.725  12.596 C9   7X2 9  
7X2 C10  C10  C  0 1 Y N N 12.209 3.554  12.452 12.209 3.554  12.452 C10  7X2 10 
7X2 C11  C11  C  0 1 Y N N 11.400 4.626  12.003 11.400 4.626  12.003 C11  7X2 11 
7X2 N12  N12  N  0 1 N N N 10.015 4.478  11.849 10.015 4.478  11.849 N12  7X2 12 
7X2 C13  C13  C  0 1 Y N N 9.331  3.305  12.241 9.331  3.305  12.241 C13  7X2 13 
7X2 C14  C14  C  0 1 Y N N 9.241  2.939  13.595 9.241  2.939  13.595 C14  7X2 14 
7X2 O15  O15  O  0 1 N N N 9.716  3.571  14.710 9.716  3.571  14.710 O15  7X2 15 
7X2 C16  C16  C  0 1 N N N 9.672  2.569  15.746 9.672  2.569  15.746 C16  7X2 16 
7X2 O17  O17  O  0 1 N N N 8.624  1.657  15.349 8.624  1.657  15.349 O17  7X2 17 
7X2 C18  C18  C  0 1 Y N N 8.580  1.767  13.977 8.580  1.767  13.977 C18  7X2 18 
7X2 C19  C19  C  0 1 Y N N 8.000  0.939  13.014 8.000  0.939  13.014 C19  7X2 19 
7X2 C20  C20  C  0 1 Y N N 8.110  1.287  11.655 8.110  1.287  11.655 C20  7X2 20 
7X2 C21  C21  C  0 1 Y N N 8.748  2.468  11.282 8.748  2.468  11.282 C21  7X2 21 
7X2 CL1  CL1  CL 0 0 N N N 8.873  2.907  9.613  8.873  2.907  9.613  CL1  7X2 22 
7X2 N23  N23  N  0 1 Y N N 11.986 5.799  11.729 11.986 5.799  11.729 N23  7X2 23 
7X2 C24  C24  C  0 1 Y N N 12.219 8.222  10.417 12.219 8.222  10.417 C24  7X2 24 
7X2 C25  C25  C  0 1 Y N N 11.721 9.366  9.837  11.721 9.366  9.837  C25  7X2 25 
7X2 O26  O26  O  0 1 N N N 10.480 9.314  9.251  10.480 9.314  9.251  O26  7X2 26 
7X2 C27  C27  C  0 1 N N N 10.499 8.513  8.078  10.499 8.513  8.078  C27  7X2 27 
7X2 C28  C28  C  0 1 Y N N 12.482 10.549 9.874  12.482 10.549 9.874  C28  7X2 28 
7X2 O29  O29  O  0 1 N N N 12.033 11.706 9.310  12.033 11.706 9.310  O29  7X2 29 
7X2 C30  C30  C  0 1 N N N 10.832 12.075 9.984  10.832 12.075 9.984  C30  7X2 30 
7X2 H1C1 1H1C H  0 0 N N N 16.483 11.777 10.292 16.483 11.777 10.292 H1C1 7X2 31 
7X2 H1C2 2H1C H  0 0 N N N 15.792 12.675 11.686 15.792 12.675 11.686 H1C2 7X2 32 
7X2 H1C3 3H1C H  0 0 N N N 15.797 10.879 11.688 15.797 10.879 11.688 H1C3 7X2 33 
7X2 H4   H4   H  0 1 N N N 15.220 9.416  11.499 15.220 9.416  11.499 H4   7X2 34 
7X2 H6   H6   H  0 1 N N N 14.933 7.131  11.857 14.933 7.131  11.857 H6   7X2 35 
7X2 H24  H24  H  0 1 N N N 11.648 7.306  10.397 11.648 7.306  10.397 H24  7X2 36 
7X2 H9   H9   H  0 1 N N N 14.187 2.925  12.956 14.187 2.925  12.956 H9   7X2 37 
7X2 H10  H10  H  0 1 N N N 11.759 2.599  12.681 11.759 2.599  12.681 H10  7X2 38 
7X2 H12  H12  H  0 1 N N N 9.492  5.230  11.447 9.492  5.229  11.447 H12  7X2 39 
7X2 H161 1H16 H  0 0 N N N 10.637 2.047  15.828 10.637 2.047  15.828 H161 7X2 40 
7X2 H162 2H16 H  0 0 N N N 9.476  3.011  16.734 9.476  3.011  16.734 H162 7X2 41 
7X2 H19  H19  H  0 1 N N N 7.474  0.043  13.308 7.474  0.043  13.308 H19  7X2 42 
7X2 H20  H20  H  0 1 N N N 7.698  0.636  10.898 7.698  0.636  10.898 H20  7X2 43 
7X2 H271 1H27 H  0 0 N N N 10.504 9.162  7.190  10.504 9.162  7.190  H271 7X2 44 
7X2 H272 2H27 H  0 0 N N N 11.402 7.885  8.078  11.402 7.885  8.078  H272 7X2 45 
7X2 H273 3H27 H  0 0 N N N 9.606  7.872  8.058  9.606  7.872  8.058  H273 7X2 46 
7X2 H301 1H30 H  0 0 N N N 11.030 12.170 11.062 11.030 12.170 11.062 H301 7X2 47 
7X2 H302 2H30 H  0 0 N N N 10.472 13.037 9.591  10.472 13.037 9.591  H302 7X2 48 
7X2 H303 3H30 H  0 0 N N N 10.067 11.302 9.819  10.067 11.302 9.819  H303 7X2 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 
7X2 C1  O2   SING N N 1  
7X2 O2  C3   SING N N 2  
7X2 C3  C4   SING N N 3  
7X2 C3  C28  DOUB N N 4  
7X2 C4  C5   DOUB N N 5  
7X2 C5  N6   SING Y N 6  
7X2 C5  C24  SING Y N 7  
7X2 N6  C7   SING Y N 8  
7X2 C7  N8   SING N N 9  
7X2 C7  N23  DOUB N N 10 
7X2 N8  C9   DOUB Y N 11 
7X2 C9  C10  SING N N 12 
7X2 C10 C11  DOUB N N 13 
7X2 C11 N12  SING Y N 14 
7X2 C11 N23  SING Y N 15 
7X2 N12 C13  SING Y N 16 
7X2 C13 C14  SING Y N 17 
7X2 C13 C21  DOUB N N 18 
7X2 C14 O15  SING Y N 19 
7X2 C14 C18  DOUB N N 20 
7X2 O15 C16  SING N N 21 
7X2 C16 O17  SING Y N 22 
7X2 O17 C18  SING N N 23 
7X2 C18 C19  SING N N 24 
7X2 C19 C20  DOUB Y N 25 
7X2 C20 C21  SING Y N 26 
7X2 C21 CL1  SING N N 27 
7X2 C24 C25  DOUB Y N 28 
7X2 C25 O26  SING N N 29 
7X2 C25 C28  SING N N 30 
7X2 O26 C27  SING N N 31 
7X2 C28 O29  SING N N 32 
7X2 O29 C30  SING N N 33 
7X2 C1  H1C1 SING Y N 34 
7X2 C1  H1C2 SING Y N 35 
7X2 C1  H1C3 SING N N 36 
7X2 C4  H4   SING Y N 37 
7X2 N6  H6   SING N N 38 
7X2 C24 H24  SING N N 39 
7X2 C9  H9   SING Y N 40 
7X2 C10 H10  SING N N 41 
7X2 N12 H12  SING N N 42 
7X2 C16 H161 SING Y N 43 
7X2 C16 H162 SING N N 44 
7X2 C19 H19  SING N N 45 
7X2 C20 H20  SING N N 46 
7X2 C27 H271 SING N N 47 
7X2 C27 H272 SING N N 48 
7X2 C27 H273 SING N N 49 
7X2 C30 H301 SING N N 50 
7X2 C30 H302 SING N N 51 
7X2 C30 H303 SING N N 52 
# 
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 
7X2 SMILES           ACDLabs              10.04 Clc1ccc4OCOc4c1Nc2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3                                                                                                                
7X2 InChI            InChI                1.02b InChI=1/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)/f/h23-24H 
7X2 InChIKey         InChI                1.02b HMKLUOPMOJOUDZ-DVIAZDKACZ                                                                                                                                      
7X2 SMILES_CANONICAL CACTVS               3.341 COc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC                                                                                                                
7X2 SMILES           CACTVS               3.341 COc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC                                                                                                                
7X2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl                                                                                                                
7X2 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl                                                                                                                
# 
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 
7X2 "SYSTEMATIC NAME" ACDLabs              10.04 N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine 
7X2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine"    
# 
