data_7X4
# 
_chem_comp.id                                    7X4 
_chem_comp.name                                  3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C17 H14 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                     2008-06-27 
_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                        419.842 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7X4 
_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        2VWX 
_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 
7X4 C11  C11  C  0 1 Y N N 12.997 6.302  11.775 12.997 6.302  11.775 C11  7X4 1  
7X4 N12  N12  N  0 1 Y N N 13.770 5.289  12.141 13.770 5.289  12.141 N12  7X4 2  
7X4 C13  C13  C  0 1 Y N N 13.294 4.069  12.465 13.294 4.069  12.465 C13  7X4 3  
7X4 C14  C14  C  0 1 Y N N 11.939 3.891  12.376 11.939 3.891  12.376 C14  7X4 4  
7X4 C15  C15  C  0 1 Y N N 11.114 4.974  11.983 11.114 4.974  11.983 C15  7X4 5  
7X4 N16  N16  N  0 1 N N N 9.727  4.812  11.907 9.727  4.812  11.907 N16  7X4 6  
7X4 C17  C17  C  0 1 Y N N 9.077  3.620  12.274 9.077  3.620  12.274 C17  7X4 7  
7X4 C18  C18  C  0 1 Y N N 9.051  3.202  13.612 9.051  3.202  13.612 C18  7X4 8  
7X4 O19  O19  O  0 1 N N N 9.594  3.820  14.713 9.594  3.820  14.713 O19  7X4 9  
7X4 C20  C20  C  0 1 N N N 9.591  2.789  15.733 9.591  2.789  15.733 C20  7X4 10 
7X4 O21  O21  O  0 1 N N N 8.522  1.873  15.320 8.522  1.873  15.320 O21  7X4 11 
7X4 C22  C22  C  0 1 Y N N 8.403  2.017  13.974 8.403  2.017  13.974 C22  7X4 12 
7X4 C23  C23  C  0 1 Y N N 7.765  1.203  13.027 7.765  1.203  13.027 C23  7X4 13 
7X4 C24  C24  C  0 1 Y N N 7.844  1.647  11.693 7.844  1.647  11.693 C24  7X4 14 
7X4 C25  C25  C  0 1 Y N N 8.475  2.840  11.301 8.475  2.840  11.301 C25  7X4 15 
7X4 CL2  CL2  CL 0 0 N N N 8.548  3.374  9.620  8.548  3.374  9.620  CL2  7X4 16 
7X4 N27  N27  N  0 1 Y N N 11.662 6.165  11.700 11.662 6.165  11.700 N27  7X4 17 
7X4 N1   N1   N  0 1 N N N 15.519 12.248 9.574  15.519 12.248 9.574  N1   7X4 18 
7X4 S2   S2   S  0 1 N N N 14.683 12.416 10.987 14.683 12.416 10.987 S2   7X4 19 
7X4 O3   O3   O  0 1 N N N 15.606 12.157 12.049 15.606 12.157 12.049 O3   7X4 20 
7X4 O4   O4   O  0 1 N N N 13.932 13.646 10.973 13.932 13.646 10.973 O4   7X4 21 
7X4 C5   C5   C  0 1 Y N N 13.524 11.096 11.040 13.524 11.096 11.040 C5   7X4 22 
7X4 C6   C6   C  0 1 Y N N 12.158 11.312 10.929 12.158 11.312 10.929 C6   7X4 23 
7X4 C7   C7   C  0 1 Y N N 11.272 10.247 10.978 11.272 10.247 10.978 C7   7X4 24 
7X4 C8   C8   C  0 1 Y N N 11.751 8.950  11.161 11.751 8.950  11.161 C8   7X4 25 
7X4 C9   C9   C  0 1 Y N N 13.124 8.740  11.279 13.124 8.740  11.279 C9   7X4 26 
7X4 N10  N10  N  0 1 N N N 13.684 7.478  11.475 13.684 7.478  11.475 N10  7X4 27 
7X4 C28  C28  C  0 1 Y N N 14.012 9.825  11.227 14.012 9.825  11.227 C28  7X4 28 
7X4 H10  H10  H  0 1 N N N 14.678 7.409  11.392 14.678 7.409  11.392 H10  7X4 29 
7X4 H13  H13  H  0 1 N N N 13.950 3.271  12.780 13.950 3.271  12.780 H13  7X4 30 
7X4 H14  H14  H  0 1 N N N 11.502 2.930  12.604 11.502 2.930  12.604 H14  7X4 31 
7X4 H16  H16  H  0 1 N N N 9.173  5.577  11.577 9.173  5.577  11.577 H16  7X4 32 
7X4 H201 1H20 H  0 0 N N N 10.561 2.273  15.781 10.561 2.273  15.781 H201 7X4 33 
7X4 H202 2H20 H  0 0 N N N 9.425  3.198  16.740 9.425  3.198  16.740 H202 7X4 34 
7X4 H23  H23  H  0 1 N N N 7.248  0.296  13.302 7.247  0.296  13.302 H23  7X4 35 
7X4 H24  H24  H  0 1 N N N 7.393  1.035  10.926 7.393  1.035  10.926 H24  7X4 36 
7X4 H1N1 1H1N H  0 0 N N N 14.877 12.214 8.808  14.877 12.214 8.808  H1N1 7X4 37 
7X4 H1N2 2H1N H  0 0 N N N 16.136 13.026 9.457  16.136 13.026 9.457  H1N2 7X4 38 
7X4 H6   H6   H  0 1 N N N 11.782 12.317 10.804 11.782 12.317 10.804 H6   7X4 39 
7X4 H28  H28  H  0 1 N N N 15.074 9.662  11.333 15.074 9.662  11.333 H28  7X4 40 
7X4 H7   H7   H  0 1 N N N 10.211 10.422 10.875 10.211 10.422 10.875 H7   7X4 41 
7X4 H8   H8   H  0 1 N N N 11.065 8.117  11.211 11.065 8.117  11.211 H8   7X4 42 
# 
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 
7X4 C11 N12  SING Y N 1  
7X4 C11 N27  DOUB Y N 2  
7X4 C11 N10  SING N N 3  
7X4 N12 C13  DOUB Y N 4  
7X4 C13 C14  SING Y N 5  
7X4 C14 C15  DOUB N N 6  
7X4 C15 N16  SING Y N 7  
7X4 C15 N27  SING N N 8  
7X4 N16 C17  SING N N 9  
7X4 C17 C18  SING Y N 10 
7X4 C17 C25  DOUB N N 11 
7X4 C18 O19  SING N N 12 
7X4 C18 C22  DOUB Y N 13 
7X4 O19 C20  SING Y N 14 
7X4 C20 O21  SING N N 15 
7X4 O21 C22  SING Y N 16 
7X4 C22 C23  SING N N 17 
7X4 C23 C24  DOUB N N 18 
7X4 C24 C25  SING N N 19 
7X4 C25 CL2  SING N N 20 
7X4 N1  S2   SING N N 21 
7X4 S2  O3   DOUB Y N 22 
7X4 S2  O4   DOUB Y N 23 
7X4 S2  C5   SING N N 24 
7X4 C5  C6   SING Y N 25 
7X4 C5  C28  DOUB N N 26 
7X4 C6  C7   DOUB N N 27 
7X4 C7  C8   SING N N 28 
7X4 C8  C9   DOUB N N 29 
7X4 C9  N10  SING N N 30 
7X4 C9  C28  SING N N 31 
7X4 N10 H10  SING N N 32 
7X4 C13 H13  SING N N 33 
7X4 C14 H14  SING Y N 34 
7X4 N16 H16  SING Y N 35 
7X4 C20 H201 SING Y N 36 
7X4 C20 H202 SING N N 37 
7X4 C23 H23  SING Y N 38 
7X4 C24 H24  SING N N 39 
7X4 N1  H1N1 SING Y N 40 
7X4 N1  H1N2 SING N N 41 
7X4 C6  H6   SING N N 42 
7X4 C28 H28  SING Y N 43 
7X4 C7  H7   SING N N 44 
7X4 C8  H8   SING N N 45 
# 
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 
7X4 SMILES           ACDLabs              10.04 O=S(=O)(N)c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34                                                                                                                    
7X4 InChI            InChI                1.02b InChI=1/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)/f/h21-22H,19H2 
7X4 InChIKey         InChI                1.02b TZHCXOMEOHEZDX-JFRKDZMVCL                                                                                                                                            
7X4 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1                                                                                                                  
7X4 SMILES           CACTVS               3.341 N[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1                                                                                                                  
7X4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)S(=O)(=O)N)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl                                                                                                                  
7X4 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)S(=O)(=O)N)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 
7X4 "SYSTEMATIC NAME" ACDLabs              10.04 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide 
7X4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide 
# 
