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 #