data_7X6
# 
_chem_comp.id                                    7X6 
_chem_comp.name                                  N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C18 H16 Cl N5 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                        433.869 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7X6 
_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        2VWZ 
_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 
7X6 N2   N2   N  0 1 N N N 13.644 7.454  11.617 13.644 7.454  11.617 N2   7X6 1  
7X6 C7   C7   C  0 1 Y N N 13.009 6.249  11.895 13.009 6.249  11.895 C7   7X6 2  
7X6 N3   N3   N  0 1 Y N N 13.896 5.280  12.185 13.896 5.280  12.185 N3   7X6 3  
7X6 C8   C8   C  0 1 Y N N 13.382 4.062  12.454 13.382 4.062  12.454 C8   7X6 4  
7X6 C9   C9   C  0 1 Y N N 12.016 3.861  12.404 12.016 3.861  12.404 C9   7X6 5  
7X6 C10  C10  C  0 1 Y N N 11.192 4.924  12.071 11.192 4.924  12.071 C10  7X6 6  
7X6 N4   N4   N  0 1 N N N 9.794  4.793  12.002 9.794  4.793  12.002 N4   7X6 7  
7X6 C11  C11  C  0 1 Y N N 9.130  3.577  12.300 9.130  3.577  12.300 C11  7X6 8  
7X6 C12  C12  C  0 1 Y N N 9.056  3.101  13.597 9.056  3.101  13.597 C12  7X6 9  
7X6 O3   O3   O  0 1 N N N 9.626  3.726  14.694 9.626  3.726  14.694 O3   7X6 10 
7X6 C13  C13  C  0 1 N N N 9.408  2.706  15.711 9.408  2.706  15.711 C13  7X6 11 
7X6 O4   O4   O  0 1 N N N 8.461  1.700  15.285 8.461  1.700  15.285 O4   7X6 12 
7X6 C14  C14  C  0 1 Y N N 8.397  1.948  13.937 8.397  1.948  13.937 C14  7X6 13 
7X6 C15  C15  C  0 1 Y N N 7.779  1.156  13.003 7.779  1.156  13.003 C15  7X6 14 
7X6 C16  C16  C  0 1 Y N N 7.852  1.609  11.682 7.852  1.609  11.682 C16  7X6 15 
7X6 C17  C17  C  0 1 Y N N 8.503  2.803  11.330 8.503  2.803  11.330 C17  7X6 16 
7X6 CL1  CL1  CL 0 0 N N N 8.559  3.352  9.657  8.559  3.352  9.657  CL1  7X6 17 
7X6 N5   N5   N  0 1 Y N N 11.683 6.127  11.828 11.683 6.127  11.828 N5   7X6 18 
7X6 C1   C1   C  0 1 N N N 9.428  8.437  8.198  9.428  8.437  8.198  C1   7X6 19 
7X6 S1   S1   S  0 1 N N N 8.714  9.038  9.710  8.714  9.038  9.710  S1   7X6 20 
7X6 O1   O1   O  0 1 N N N 8.609  7.862  10.564 8.609  7.862  10.564 O1   7X6 21 
7X6 O2   O2   O  0 1 N N N 7.506  9.772  9.345  7.506  9.772  9.345  O2   7X6 22 
7X6 N1   N1   N  0 1 N N N 9.805  10.268 10.203 9.805  10.268 10.203 N1   7X6 23 
7X6 C2   C2   C  0 1 Y N N 11.183 9.994  10.502 11.183 9.994  10.502 C2   7X6 24 
7X6 C3   C3   C  0 1 Y N N 12.032 11.076 10.362 12.032 11.076 10.362 C3   7X6 25 
7X6 C4   C4   C  0 1 Y N N 13.379 10.938 10.619 13.379 10.938 10.619 C4   7X6 26 
7X6 C5   C5   C  0 1 Y N N 13.879 9.727  11.037 13.879 9.727  11.037 C5   7X6 27 
7X6 C6   C6   C  0 1 Y N N 13.019 8.639  11.186 13.019 8.639  11.186 C6   7X6 28 
7X6 C18  C18  C  0 1 Y N N 11.665 8.759  10.931 11.665 8.759  10.931 C18  7X6 29 
7X6 H2   H2   H  0 1 N N N 14.637 7.481  11.734 14.637 7.481  11.734 H2   7X6 30 
7X6 H8   H8   H  0 1 N N N 14.039 3.243  12.709 14.039 3.243  12.709 H8   7X6 31 
7X6 H9   H9   H  0 1 N N N 11.597 2.890  12.621 11.597 2.890  12.621 H9   7X6 32 
7X6 H4   H4   H  0 1 N N N 9.248  5.587  11.733 9.248  5.587  11.733 H4   7X6 33 
7X6 H131 1H13 H  0 0 N N N 10.368 2.214  15.924 10.368 2.214  15.925 H131 7X6 34 
7X6 H132 2H13 H  0 0 N N N 8.997  3.201  16.603 8.997  3.201  16.603 H132 7X6 35 
7X6 H15  H15  H  0 1 N N N 7.269  0.242  13.270 7.269  0.242  13.270 H15  7X6 36 
7X6 H16  H16  H  0 1 N N N 7.391  1.019  10.904 7.391  1.019  10.904 H16  7X6 37 
7X6 H1C1 1H1C H  0 0 N N N 8.638  8.313  7.443  8.638  8.313  7.443  H1C1 7X6 38 
7X6 H1C2 2H1C H  0 0 N N N 10.174 9.158  7.833  10.174 9.158  7.833  H1C2 7X6 39 
7X6 H1C3 3H1C H  0 0 N N N 9.914  7.468  8.382  9.914  7.468  8.382  H1C3 7X6 40 
7X6 H1   H1   H  0 1 N N N 9.822  10.926 9.450  9.822  10.926 9.450  H1   7X6 41 
7X6 H3   H3   H  0 1 N N N 11.639 12.032 10.050 11.639 12.032 10.050 H3   7X6 42 
7X6 H18  H18  H  0 1 N N N 10.999 7.918  11.061 10.999 7.918  11.061 H18  7X6 43 
7X6 HA   HA   H  0 1 N N N 14.042 11.781 10.492 14.042 11.781 10.492 HA   7X6 44 
7X6 H5   H5   H  0 1 N N N 14.932 9.619  11.249 14.932 9.619  11.249 H5   7X6 45 
# 
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 
7X6 N2  C7   SING N N 1  
7X6 N2  C6   SING N N 2  
7X6 C7  N3   SING N N 3  
7X6 C7  N5   DOUB Y N 4  
7X6 N3  C8   DOUB Y N 5  
7X6 C8  C9   SING Y N 6  
7X6 C9  C10  DOUB Y N 7  
7X6 C10 N4   SING N N 8  
7X6 C10 N5   SING Y N 9  
7X6 N4  C11  SING N N 10 
7X6 C11 C12  SING N N 11 
7X6 C11 C17  DOUB Y N 12 
7X6 C12 O3   SING N N 13 
7X6 C12 C14  DOUB N N 14 
7X6 O3  C13  SING Y N 15 
7X6 C13 O4   SING Y N 16 
7X6 O4  C14  SING N N 17 
7X6 C14 C15  SING Y N 18 
7X6 C15 C16  DOUB N N 19 
7X6 C16 C17  SING N N 20 
7X6 C17 CL1  SING N N 21 
7X6 C1  S1   SING N N 22 
7X6 S1  O1   DOUB N N 23 
7X6 S1  O2   DOUB Y N 24 
7X6 S1  N1   SING Y N 25 
7X6 N1  C2   SING N N 26 
7X6 C2  C3   SING Y N 27 
7X6 C2  C18  DOUB N N 28 
7X6 C3  C4   DOUB N N 29 
7X6 C4  C5   SING N N 30 
7X6 C5  C6   DOUB N N 31 
7X6 C6  C18  SING N N 32 
7X6 N2  H2   SING N N 33 
7X6 C8  H8   SING N N 34 
7X6 C9  H9   SING N N 35 
7X6 N4  H4   SING N N 36 
7X6 C13 H131 SING N N 37 
7X6 C13 H132 SING N N 38 
7X6 C15 H15  SING Y N 39 
7X6 C16 H16  SING Y N 40 
7X6 C1  H1C1 SING Y N 41 
7X6 C1  H1C2 SING N N 42 
7X6 C1  H1C3 SING Y N 43 
7X6 N1  H1   SING N N 44 
7X6 C3  H3   SING Y N 45 
7X6 C18 H18  SING N N 46 
7X6 C4  HA   SING Y N 47 
7X6 C5  H5   SING N N 48 
# 
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 
7X6 SMILES           ACDLabs              10.04 O=S(=O)(Nc1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34)C                                                                                                            
7X6 InChI            InChI                1.02b InChI=1/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)/f/h21-22H 
7X6 InChIKey         InChI                1.02b KQGTYXRWSIBDOZ-XBTAAFKLCO                                                                                                                                     
7X6 SMILES_CANONICAL CACTVS               3.341 C[S](=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1                                                                                                          
7X6 SMILES           CACTVS               3.341 C[S](=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1                                                                                                          
7X6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)Nc1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl                                                                                                            
7X6 SMILES           "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)Nc1cccc(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 
7X6 "SYSTEMATIC NAME" ACDLabs              10.04 N-[3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)phenyl]methanesulfonamide 
7X6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide 
# 
