data_7X5
# 
_chem_comp.id                                    7X5 
_chem_comp.name                                  "N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C18 H15 Cl N4 O4 S" 
_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                        418.854 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7X5 
_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        2VWY 
_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 
7X5 N1   N1   N  0 1 N N N 13.770 7.511  11.522 13.770 7.511  11.522 N1   7X5 1  
7X5 C7   C7   C  0 1 Y N N 13.119 6.301  11.833 13.119 6.301  11.833 C7   7X5 2  
7X5 N2   N2   N  0 1 Y N N 13.987 5.359  12.237 13.987 5.359  12.237 N2   7X5 3  
7X5 C8   C8   C  0 1 Y N N 13.483 4.158  12.542 13.483 4.158  12.542 C8   7X5 4  
7X5 C9   C9   C  0 1 Y N N 12.148 3.886  12.454 12.148 3.886  12.454 C9   7X5 5  
7X5 C10  C10  C  0 1 Y N N 11.322 4.919  12.026 11.322 4.919  12.026 C10  7X5 6  
7X5 N3   N3   N  0 1 N N N 9.922  4.717  11.911 9.922  4.717  11.911 N3   7X5 7  
7X5 C11  C11  C  0 1 Y N N 9.272  3.532  12.278 9.272  3.532  12.278 C11  7X5 8  
7X5 C12  C12  C  0 1 Y N N 9.193  3.118  13.594 9.193  3.118  13.594 C12  7X5 9  
7X5 O3   O3   O  0 1 N N N 9.750  3.785  14.663 9.750  3.785  14.663 O3   7X5 10 
7X5 C13  C13  C  0 1 N N N 9.558  2.795  15.696 9.558  2.795  15.696 C13  7X5 11 
7X5 O4   O4   O  0 1 N N N 8.597  1.773  15.327 8.597  1.773  15.327 O4   7X5 12 
7X5 C14  C14  C  0 1 Y N N 8.542  1.986  13.967 8.542  1.986  13.967 C14  7X5 13 
7X5 C15  C15  C  0 1 Y N N 7.934  1.167  13.046 7.934  1.167  13.046 C15  7X5 14 
7X5 C16  C16  C  0 1 Y N N 8.008  1.555  11.722 8.008  1.555  11.722 C16  7X5 15 
7X5 C17  C17  C  0 1 Y N N 8.655  2.721  11.342 8.655  2.721  11.342 C17  7X5 16 
7X5 CL1  CL1  CL 0 0 N N N 8.718  3.182  9.676  8.718  3.182  9.676  CL1  7X5 17 
7X5 N4   N4   N  0 1 Y N N 11.791 6.128  11.717 11.791 6.128  11.717 N4   7X5 18 
7X5 C1   C1   C  0 1 N N N 9.479  8.826  8.173  9.479  8.826  8.173  C1   7X5 19 
7X5 S1   S1   S  0 1 N N N 9.432  9.817  9.641  9.432  9.817  9.641  S1   7X5 20 
7X5 O1   O1   O  0 1 N N N 9.117  11.151 9.176  9.117  11.151 9.176  O1   7X5 21 
7X5 O2   O2   O  0 1 N N N 8.574  9.134  10.589 8.574  9.134  10.589 O2   7X5 22 
7X5 C2   C2   C  0 1 Y N N 11.145 9.789  10.152 11.145 9.789  10.152 C2   7X5 23 
7X5 C3   C3   C  0 1 Y N N 11.864 10.959 10.054 11.864 10.959 10.054 C3   7X5 24 
7X5 C4   C4   C  0 1 Y N N 13.187 10.967 10.436 13.187 10.967 10.436 C4   7X5 25 
7X5 C5   C5   C  0 1 Y N N 13.786 9.822  10.914 13.786 9.822  10.914 C5   7X5 26 
7X5 C6   C6   C  0 1 Y N N 13.079 8.644  11.020 13.079 8.644  11.020 C6   7X5 27 
7X5 C18  C18  C  0 1 Y N N 11.745 8.636  10.632 11.745 8.636  10.632 C18  7X5 28 
7X5 H1   H1   H  0 1 N N N 14.758 7.574  11.661 14.758 7.574  11.660 H1   7X5 29 
7X5 H8   H8   H  0 1 N N N 14.154 3.378  12.869 14.154 3.378  12.869 H8   7X5 30 
7X5 H9   H9   H  0 1 N N N 11.752 2.913  12.705 11.752 2.913  12.705 H9   7X5 31 
7X5 H3   H3   H  0 1 N N N 9.367  5.465  11.546 9.367  5.465  11.547 H3   7X5 32 
7X5 H131 1H13 H  0 0 N N N 10.524 2.307  15.892 10.524 2.307  15.892 H131 7X5 33 
7X5 H132 2H13 H  0 0 N N N 9.167  3.313  16.584 9.167  3.313  16.584 H132 7X5 34 
7X5 H15  H15  H  0 1 N N N 7.423  0.263  13.343 7.423  0.263  13.343 H15  7X5 35 
7X5 H16  H16  H  0 1 N N N 7.551  0.935  10.965 7.551  0.935  10.965 H16  7X5 36 
7X5 H1C1 1H1C H  0 0 N N N 9.489  9.480  7.289  9.489  9.480  7.289  H1C1 7X5 37 
7X5 H1C2 2H1C H  0 0 N N N 10.387 8.205  8.179  10.387 8.205  8.179  H1C2 7X5 38 
7X5 H1C3 3H1C H  0 0 N N N 8.591  8.178  8.140  8.591  8.178  8.140  H1C3 7X5 39 
7X5 HA   HA   H  0 1 N N N 11.396 11.859 9.682  11.396 11.859 9.682  HA   7X5 40 
7X5 H18  H18  H  0 1 N N N 11.171 7.724  10.705 11.171 7.724  10.705 H18  7X5 41 
7X5 H4   H4   H  0 1 N N N 13.760 11.879 10.360 13.760 11.879 10.360 H4   7X5 42 
7X5 H5   H5   H  0 1 N N N 14.824 9.848  11.210 14.824 9.848  11.210 H5   7X5 43 
# 
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 
7X5 N1  C7   SING N N 1  
7X5 N1  C6   SING N N 2  
7X5 C7  N2   SING N N 3  
7X5 C7  N4   DOUB Y N 4  
7X5 N2  C8   DOUB Y N 5  
7X5 C8  C9   SING Y N 6  
7X5 C9  C10  DOUB Y N 7  
7X5 C10 N3   SING N N 8  
7X5 C10 N4   SING Y N 9  
7X5 N3  C11  SING N N 10 
7X5 C11 C12  SING N N 11 
7X5 C11 C17  DOUB Y N 12 
7X5 C12 O3   SING N N 13 
7X5 C12 C14  DOUB N N 14 
7X5 O3  C13  SING Y N 15 
7X5 C13 O4   SING Y N 16 
7X5 O4  C14  SING N N 17 
7X5 C14 C15  SING Y N 18 
7X5 C15 C16  DOUB N N 19 
7X5 C16 C17  SING N N 20 
7X5 C17 CL1  SING N N 21 
7X5 C1  S1   SING N N 22 
7X5 S1  O1   DOUB N N 23 
7X5 S1  O2   DOUB Y N 24 
7X5 S1  C2   SING Y N 25 
7X5 C2  C3   SING N N 26 
7X5 C2  C18  DOUB Y N 27 
7X5 C3  C4   DOUB N N 28 
7X5 C4  C5   SING N N 29 
7X5 C5  C6   DOUB N N 30 
7X5 C6  C18  SING N N 31 
7X5 N1  H1   SING N N 32 
7X5 C8  H8   SING N N 33 
7X5 C9  H9   SING N N 34 
7X5 N3  H3   SING N N 35 
7X5 C13 H131 SING N N 36 
7X5 C13 H132 SING Y N 37 
7X5 C15 H15  SING Y N 38 
7X5 C16 H16  SING Y N 39 
7X5 C1  H1C1 SING N N 40 
7X5 C1  H1C2 SING Y N 41 
7X5 C1  H1C3 SING N N 42 
7X5 C3  HA   SING Y N 43 
7X5 C18 H18  SING N N 44 
7X5 C4  H4   SING Y N 45 
7X5 C5  H5   SING N N 46 
# 
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 
7X5 SMILES           ACDLabs              10.04 O=S(=O)(c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34)C                                                                                                       
7X5 InChI            InChI                1.02b InChI=1/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)/f/h21-22H 
7X5 InChIKey         InChI                1.02b QTFCKBFCXDAZIU-XBTAAFKLCH                                                                                                                               
7X5 SMILES_CANONICAL CACTVS               3.341 C[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1                                                                                                     
7X5 SMILES           CACTVS               3.341 C[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1                                                                                                     
7X5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl                                                                                                       
7X5 SMILES           "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)c1cccc(c1)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 
7X5 "SYSTEMATIC NAME" ACDLabs              10.04 N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine 
7X5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine"      
# 
