data_M52
# 
_chem_comp.id                                    M52 
_chem_comp.name                                  "N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-methoxyphenyl)-N~2~-methylglycinamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 Br 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                     2013-09-04 
_chem_comp.pdbx_modified_date                    2013-11-22 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        429.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M52 
_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        4M52 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
M52 C10  C10  C  0 1 N N N -80.684 18.395 36.769 0.452  0.505  -0.445 C10  M52 1  
M52 C13  C13  C  0 1 Y N N -82.716 21.114 41.552 -5.159 -0.324 0.728  C13  M52 2  
M52 C15  C15  C  0 1 Y N N -81.162 20.681 39.874 -3.609 -2.031 0.631  C15  M52 3  
M52 BR   BR   BR 0 0 N N N -85.547 21.593 41.161 -4.727 2.402  0.015  BR   M52 4  
M52 C12  C12  C  0 1 Y N N -83.727 21.215 40.633 -4.238 0.591  0.256  C12  M52 5  
M52 C14  C14  C  0 1 Y N N -83.481 21.054 39.300 -2.947 0.168  -0.038 C14  M52 6  
M52 N03  N03  N  0 1 Y N N -81.456 20.850 41.191 -4.827 -1.589 0.900  N03  M52 7  
M52 N04  N04  N  0 1 N N N -79.818 20.397 39.485 -3.304 -3.374 0.828  N04  M52 8  
M52 C11  C11  C  0 1 Y N N -82.183 20.797 38.905 -2.631 -1.165 0.153  C11  M52 9  
M52 S01  S01  S  0 1 N N N -81.875 20.568 37.188 -1.010 -1.758 -0.203 S01  M52 10 
M52 O04  O04  O  0 1 N N N -82.797 21.314 36.364 -0.321 -1.813 1.038  O04  M52 11 
M52 C09  C09  C  0 1 N N N -82.952 18.594 35.980 -0.283 -0.670 -2.570 C09  M52 12 
M52 O03  O03  O  0 1 N N N -80.583 21.072 36.787 -1.173 -2.885 -1.053 O03  M52 13 
M52 N01  N01  N  0 1 N N N -81.988 18.956 36.973 -0.251 -0.596 -1.107 N01  M52 14 
M52 C01  C01  C  0 1 N N N -80.236 17.725 35.515 1.916  0.168  -0.329 C01  M52 15 
M52 O01  O01  O  0 1 N N N -80.645 18.090 34.424 2.332  -0.888 -0.757 O01  M52 16 
M52 N02  N02  N  0 1 N N N -79.297 16.657 35.655 2.765  1.040  0.251  N02  M52 17 
M52 C02  C02  C  0 1 Y N N -78.729 15.880 34.597 4.139  0.770  0.274  C02  M52 18 
M52 C04  C04  C  0 1 Y N N -78.074 14.708 34.928 5.053  1.809  0.155  C04  M52 19 
M52 C05  C05  C  0 1 Y N N -78.794 16.269 33.254 4.589  -0.535 0.420  C05  M52 20 
M52 C07  C07  C  0 1 Y N N -78.208 15.465 32.262 5.944  -0.800 0.442  C07  M52 21 
M52 C08  C08  C  0 1 Y N N -77.557 14.284 32.626 6.856  0.238  0.318  C08  M52 22 
M52 C03  C03  C  0 1 Y N N -77.500 13.925 33.956 6.407  1.543  0.177  C03  M52 23 
M52 O02  O02  O  0 1 N N N -76.979 13.475 31.674 8.190  -0.023 0.340  O02  M52 24 
M52 C06  C06  C  0 1 N N N -75.674 13.068 31.832 9.072  1.093  0.207  C06  M52 25 
M52 H10  H10  H  0 1 N N N -79.978 19.223 36.929 0.334  1.416  -1.031 H10  M52 26 
M52 H10A H10A H  0 0 N N N -80.557 17.646 37.565 0.034  0.656  0.550  H10A M52 27 
M52 H13  H13  H  0 1 N N N -82.943 21.252 42.599 -6.161 0.002  0.962  H13  M52 28 
M52 H14  H14  H  0 1 N N N -84.278 21.126 38.575 -2.209 0.863  -0.408 H14  M52 29 
M52 HN04 HN04 H  0 0 N N N -79.236 20.359 40.297 -4.003 -3.998 1.078  HN04 M52 30 
M52 HN0A HN0A H  0 0 N N N -79.787 19.517 39.012 -2.392 -3.685 0.715  HN0A M52 31 
M52 H09  H09  H  0 1 N N N -83.917 19.067 36.216 0.572  -1.245 -2.924 H09  M52 32 
M52 H09A H09A H  0 0 N N N -82.608 18.936 34.993 -1.205 -1.156 -2.889 H09A M52 33 
M52 H09B H09B H  0 0 N N N -83.073 17.501 35.968 -0.241 0.337  -2.986 H09B M52 34 
M52 HN02 HN02 H  0 0 N N N -79.008 16.430 36.585 2.423  1.854  0.654  HN02 M52 35 
M52 H04  H04  H  0 1 N N N -78.013 14.405 35.963 4.704  2.826  0.045  H04  M52 36 
M52 H05  H05  H  0 1 N N N -79.294 17.186 32.981 3.879  -1.343 0.517  H05  M52 37 
M52 H07  H07  H  0 1 N N N -78.261 15.758 31.224 6.294  -1.815 0.556  H07  M52 38 
M52 H03  H03  H  0 1 N N N -76.996 13.013 34.238 7.118  2.351  0.085  H03  M52 39 
M52 H06  H06  H  0 1 N N N -75.382 12.433 30.983 8.887  1.591  -0.744 H06  M52 40 
M52 H06A H06A H  0 0 N N N -75.017 13.950 31.873 8.898  1.793  1.024  H06A M52 41 
M52 H06B H06B H  0 0 N N N -75.579 12.496 32.767 10.105 0.746  0.241  H06B M52 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 
M52 C10 N01  SING N N 1  
M52 C10 C01  SING N N 2  
M52 C13 C12  DOUB Y N 3  
M52 C13 N03  SING Y N 4  
M52 C15 N03  DOUB Y N 5  
M52 C15 N04  SING N N 6  
M52 C15 C11  SING Y N 7  
M52 BR  C12  SING N N 8  
M52 C12 C14  SING Y N 9  
M52 C14 C11  DOUB Y N 10 
M52 C11 S01  SING N N 11 
M52 S01 O04  DOUB N N 12 
M52 S01 O03  DOUB N N 13 
M52 S01 N01  SING N N 14 
M52 C09 N01  SING N N 15 
M52 C01 O01  DOUB N N 16 
M52 C01 N02  SING N N 17 
M52 N02 C02  SING N N 18 
M52 C02 C04  DOUB Y N 19 
M52 C02 C05  SING Y N 20 
M52 C04 C03  SING Y N 21 
M52 C05 C07  DOUB Y N 22 
M52 C07 C08  SING Y N 23 
M52 C08 C03  DOUB Y N 24 
M52 C08 O02  SING N N 25 
M52 O02 C06  SING N N 26 
M52 C10 H10  SING N N 27 
M52 C10 H10A SING N N 28 
M52 C13 H13  SING N N 29 
M52 C14 H14  SING N N 30 
M52 N04 HN04 SING N N 31 
M52 N04 HN0A SING N N 32 
M52 C09 H09  SING N N 33 
M52 C09 H09A SING N N 34 
M52 C09 H09B SING N N 35 
M52 N02 HN02 SING N N 36 
M52 C04 H04  SING N N 37 
M52 C05 H05  SING N N 38 
M52 C07 H07  SING N N 39 
M52 C03 H03  SING N N 40 
M52 C06 H06  SING N N 41 
M52 C06 H06A SING N N 42 
M52 C06 H06B SING N N 43 
# 
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 
M52 SMILES           ACDLabs              12.01 "O=S(=O)(c1cc(Br)cnc1N)N(CC(=O)Nc2ccc(OC)cc2)C"                                                                                       
M52 InChI            InChI                1.03  "InChI=1S/C15H17BrN4O4S/c1-20(25(22,23)13-7-10(16)8-18-15(13)17)9-14(21)19-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H2,17,18)(H,19,21)" 
M52 InChIKey         InChI                1.03  HMNYMNWOUAJOIH-UHFFFAOYSA-N                                                                                                           
M52 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(NC(=O)CN(C)[S](=O)(=O)c2cc(Br)cnc2N)cc1"                                                                                     
M52 SMILES           CACTVS               3.385 "COc1ccc(NC(=O)CN(C)[S](=O)(=O)c2cc(Br)cnc2N)cc1"                                                                                     
M52 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[N@@](CC(=O)Nc1ccc(cc1)OC)S(=O)(=O)c2cc(cnc2N)Br"                                                                                   
M52 SMILES           "OpenEye OEToolkits" 1.7.6 "CN(CC(=O)Nc1ccc(cc1)OC)S(=O)(=O)c2cc(cnc2N)Br"                                                                                       
# 
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 
M52 "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-methoxyphenyl)-N~2~-methylglycinamide"   
M52 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(2-azanyl-5-bromanyl-pyridin-3-yl)sulfonyl-methyl-amino]-N-(4-methoxyphenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
M52 "Create component" 2013-09-04 RCSB 
M52 "Initial release"  2013-11-27 RCSB 
# 
