data_7X7
# 
_chem_comp.id                                    7X7 
_chem_comp.name                                  "N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C21 H20 Cl N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-30 
_chem_comp.pdbx_modified_date                    2008-10-24 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        425.868 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7X7 
_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        2VX0 
_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 
7X7 CL1  CL1  CL 0 0 N N N 8.782  3.242  9.594  8.782  3.242  9.594  CL1  7X7 1  
7X7 C1   C1   C  0 1 Y N N 8.684  2.747  11.253 8.684  2.747  11.253 C1   7X7 2  
7X7 C2   C2   C  0 1 Y N N 8.045  1.554  11.594 8.045  1.554  11.594 C2   7X7 3  
7X7 C3   C3   C  0 1 Y N N 7.956  1.152  12.927 7.956  1.152  12.927 C3   7X7 4  
7X7 C4   C4   C  0 1 Y N N 8.542  1.974  13.868 8.542  1.974  13.868 C4   7X7 5  
7X7 O1   O1   O  0 1 N N N 8.597  1.785  15.223 8.597  1.785  15.223 O1   7X7 6  
7X7 C5   C5   C  0 1 N N N 9.399  2.898  15.652 9.399  2.898  15.652 C5   7X7 7  
7X7 O2   O2   O  0 1 N N N 9.693  3.815  14.590 9.693  3.815  14.590 O2   7X7 8  
7X7 C6   C6   C  0 1 Y N N 9.157  3.144  13.523 9.157  3.144  13.523 C6   7X7 9  
7X7 C7   C7   C  0 1 Y N N 9.241  3.570  12.219 9.241  3.570  12.219 C7   7X7 10 
7X7 N1   N1   N  0 1 N N N 9.888  4.777  11.923 9.888  4.777  11.923 N1   7X7 11 
7X7 C8   C8   C  0 1 Y N N 11.278 4.953  12.047 11.278 4.953  12.047 C8   7X7 12 
7X7 C9   C9   C  0 1 Y N N 12.064 3.891  12.491 12.064 3.891  12.491 C9   7X7 13 
7X7 C10  C10  C  0 1 Y N N 13.396 4.133  12.590 13.396 4.133  12.590 C10  7X7 14 
7X7 N2   N2   N  0 1 Y N N 13.928 5.310  12.262 13.928 5.310  12.262 N2   7X7 15 
7X7 C11  C11  C  0 1 Y N N 13.106 6.277  11.850 13.106 6.277  11.850 C11  7X7 16 
7X7 N3   N3   N  0 1 N N N 13.766 7.489  11.521 13.766 7.489  11.521 N3   7X7 17 
7X7 C12  C12  C  0 1 Y N N 13.155 8.725  11.273 13.155 8.725  11.273 C12  7X7 18 
7X7 C13  C13  C  0 1 Y N N 11.793 8.901  11.309 11.793 8.901  11.309 C13  7X7 19 
7X7 C14  C14  C  0 1 Y N N 11.244 10.151 11.074 11.244 10.151 11.074 C14  7X7 20 
7X7 C15  C15  C  0 1 Y N N 12.062 11.218 10.796 12.062 11.218 10.796 C15  7X7 21 
7X7 C16  C16  C  0 1 Y N N 13.429 11.054 10.750 13.429 11.054 10.750 C16  7X7 22 
7X7 C17  C17  C  0 1 Y N N 13.958 9.809  10.998 13.958 9.809  10.998 C17  7X7 23 
7X7 N4   N4   N  0 1 N N N 14.240 12.177 10.466 14.240 12.177 10.466 N4   7X7 24 
7X7 C18  C18  C  0 1 N N N 15.636 11.928 10.213 15.636 11.928 10.213 C18  7X7 25 
7X7 C19  C19  C  0 1 N N N 16.355 13.280 10.127 16.355 13.280 10.127 C19  7X7 26 
7X7 O3   O3   O  0 1 N N N 15.743 14.122 9.144  15.743 14.122 9.144  O3   7X7 27 
7X7 C20  C20  C  0 1 N N N 14.395 14.389 9.544  14.395 14.389 9.544  C20  7X7 28 
7X7 C21  C21  C  0 1 N N N 13.626 13.068 9.476  13.626 13.068 9.476  C21  7X7 29 
7X7 N5   N5   N  0 1 Y N N 11.773 6.155  11.735 11.773 6.155  11.735 N5   7X7 30 
7X7 H2   H2   H  0 1 N N N 7.616  0.936  10.819 7.616  0.937  10.819 H2   7X7 31 
7X7 H3   H3   H  0 1 N N N 7.452  0.240  13.209 7.452  0.240  13.210 H3   7X7 32 
7X7 H5C1 1H5C H  0 0 N N N 8.849  3.440  16.435 8.849  3.440  16.435 H5C1 7X7 33 
7X7 H5C2 2H5C H  0 0 N N N 10.355 2.497  16.019 10.355 2.497  16.019 H5C2 7X7 34 
7X7 H1   H1   H  0 1 N N N 9.336  5.549  11.609 9.336  5.549  11.609 H1   7X7 35 
7X7 H9   H9   H  0 1 N N N 11.638 2.931  12.742 11.638 2.931  12.742 H9   7X7 36 
7X7 H10  H10  H  0 1 N N N 14.045 3.347  12.946 14.045 3.347  12.946 H10  7X7 37 
7X7 HA   HA   H  0 1 N N N 14.764 7.458  11.460 14.764 7.458  11.460 HA   7X7 38 
7X7 H13  H13  H  0 1 N N N 11.148 8.061  11.521 11.148 8.061  11.521 H13  7X7 39 
7X7 H17  H17  H  0 1 N N N 15.030 9.678  10.977 15.030 9.678  10.976 H17  7X7 40 
7X7 H14  H14  H  0 1 N N N 10.173 10.286 11.109 10.173 10.286 11.109 H14  7X7 41 
7X7 H15  H15  H  0 1 N N N 11.631 12.191 10.612 11.631 12.191 10.612 H15  7X7 42 
7X7 H181 1H18 H  0 0 N N N 16.063 11.328 11.030 16.063 11.328 11.030 H181 7X7 43 
7X7 H182 2H18 H  0 0 N N N 15.758 11.372 9.272  15.758 11.372 9.271  H182 7X7 44 
7X7 H211 1H21 H  0 0 N N N 13.699 12.632 8.469  13.698 12.632 8.469  H211 7X7 45 
7X7 H212 2H21 H  0 0 N N N 12.557 13.220 9.688  12.557 13.220 9.688  H212 7X7 46 
7X7 H191 1H19 H  0 0 N N N 16.302 13.777 11.107 16.302 13.777 11.107 H191 7X7 47 
7X7 H192 2H19 H  0 0 N N N 17.402 13.105 9.838  17.402 13.105 9.838  H192 7X7 48 
7X7 H201 1H20 H  0 0 N N N 14.376 14.786 10.570 14.376 14.786 10.569 H201 7X7 49 
7X7 H202 2H20 H  0 0 N N N 13.936 15.138 8.882  13.936 15.138 8.882  H202 7X7 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 
7X7 CL1 C1   SING N N 1  
7X7 C1  C2   SING Y N 2  
7X7 C1  C7   DOUB Y N 3  
7X7 C2  C3   DOUB Y N 4  
7X7 C3  C4   SING N N 5  
7X7 C4  O1   SING Y N 6  
7X7 C4  C6   DOUB N N 7  
7X7 O1  C5   SING N N 8  
7X7 C5  O2   SING Y N 9  
7X7 O2  C6   SING N N 10 
7X7 C6  C7   SING N N 11 
7X7 C7  N1   SING N N 12 
7X7 N1  C8   SING N N 13 
7X7 C8  C9   SING N N 14 
7X7 C8  N5   DOUB Y N 15 
7X7 C9  C10  DOUB N N 16 
7X7 C10 N2   SING N N 17 
7X7 N2  C11  DOUB N N 18 
7X7 C11 N3   SING Y N 19 
7X7 C11 N5   SING Y N 20 
7X7 N3  C12  SING Y N 21 
7X7 C12 C13  SING N N 22 
7X7 C12 C17  DOUB Y N 23 
7X7 C13 C14  DOUB N N 24 
7X7 C14 C15  SING Y N 25 
7X7 C15 C16  DOUB N N 26 
7X7 C16 C17  SING Y N 27 
7X7 C16 N4   SING N N 28 
7X7 N4  C18  SING N N 29 
7X7 N4  C21  SING Y N 30 
7X7 C18 C19  SING Y N 31 
7X7 C19 O3   SING Y N 32 
7X7 O3  C20  SING N N 33 
7X7 C20 C21  SING Y N 34 
7X7 C2  H2   SING N N 35 
7X7 C3  H3   SING Y N 36 
7X7 C5  H5C1 SING N N 37 
7X7 C5  H5C2 SING Y N 38 
7X7 N1  H1   SING N N 39 
7X7 C9  H9   SING N N 40 
7X7 C10 H10  SING N N 41 
7X7 N3  HA   SING N N 42 
7X7 C13 H13  SING N N 43 
7X7 C17 H17  SING N N 44 
7X7 C14 H14  SING N N 45 
7X7 C15 H15  SING N N 46 
7X7 C18 H181 SING N N 47 
7X7 C18 H182 SING N N 48 
7X7 C21 H211 SING N N 49 
7X7 C21 H212 SING N N 50 
7X7 C19 H191 SING N N 51 
7X7 C19 H192 SING N N 52 
7X7 C20 H201 SING N N 53 
7X7 C20 H202 SING N N 54 
# 
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 
7X7 SMILES           ACDLabs              10.04 Clc2ccc1OCOc1c2Nc3nc(ncc3)Nc5cc(N4CCOCC4)ccc5                                                                                                                       
7X7 InChI            InChI                1.02b InChI=1/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)/f/h24-25H 
7X7 InChIKey         InChI                1.02b PNEWIQAEGKQNCE-XBXBPLPCCJ                                                                                                                                           
7X7 SMILES_CANONICAL CACTVS               3.341 Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3                                                                                                                       
7X7 SMILES           CACTVS               3.341 Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3                                                                                                                       
7X7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5c4OCO5)Cl                                                                                                                   
7X7 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5c4OCO5)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 
7X7 "SYSTEMATIC NAME" ACDLabs              10.04 N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine 
7X7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine"    
# 
