data_2SM # _chem_comp.id 2SM _chem_comp.name "methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 350.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2SM _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 3EA4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 2SM C24 C24 C 0 1 N N N 54.883 56.957 44.158 -3.164 -3.786 -0.311 C24 2SM 1 2SM O23 O23 O 0 1 N N N 53.491 57.314 43.953 -3.092 -2.513 -1.006 O23 2SM 2 2SM C22 C22 C 0 1 N N N 52.754 56.549 44.778 -2.568 -1.475 -0.328 C22 2SM 3 2SM O25 O25 O 0 1 N N N 52.686 55.363 44.488 -2.095 -1.648 0.778 O25 2SM 4 2SM C4 C4 C 0 1 Y N N 52.063 57.135 46.022 -2.567 -0.125 -0.928 C4 2SM 5 2SM C3 C3 C 0 1 Y N N 52.187 58.511 46.276 -2.984 0.056 -2.248 C3 2SM 6 2SM C2 C2 C 0 1 Y N N 51.573 59.098 47.389 -2.981 1.319 -2.802 C2 2SM 7 2SM C1 C1 C 0 1 Y N N 50.823 58.320 48.273 -2.565 2.405 -2.053 C1 2SM 8 2SM C6 C6 C 0 1 Y N N 50.688 56.951 48.043 -2.150 2.234 -0.744 C6 2SM 9 2SM C5 C5 C 0 1 Y N N 51.307 56.368 46.925 -2.154 0.977 -0.176 C5 2SM 10 2SM S7 S7 S 0 1 N N N 51.061 54.618 46.759 -1.633 0.761 1.494 S7 2SM 11 2SM O18 O18 O 0 1 N N N 49.943 54.352 45.905 -1.170 2.030 1.936 O18 2SM 12 2SM O17 O17 O 0 1 N N N 50.775 54.074 48.122 -2.668 0.041 2.147 O17 2SM 13 2SM N8 N8 N 0 1 N N N 52.369 53.778 46.178 -0.312 -0.237 1.470 N8 2SM 14 2SM C9 C9 C 0 1 N N N 53.597 54.006 46.669 0.821 0.159 0.856 C9 2SM 15 2SM O20 O20 O 0 1 N N N 53.849 54.812 47.562 0.904 1.283 0.400 O20 2SM 16 2SM N10 N10 N 0 1 N N N 54.589 53.292 46.091 1.861 -0.691 0.747 N10 2SM 17 2SM C11 C11 C 0 1 Y N N 55.895 53.342 46.391 3.063 -0.252 0.208 C11 2SM 18 2SM N12 N12 N 0 1 Y N N 56.770 52.509 45.691 4.041 -1.124 0.013 N12 2SM 19 2SM C13 C13 C 0 1 Y N N 58.138 52.526 45.967 5.198 -0.739 -0.500 C13 2SM 20 2SM C28 C28 C 0 1 N N N 59.057 51.602 45.166 6.305 -1.738 -0.719 C28 2SM 21 2SM C14 C14 C 0 1 Y N N 58.736 53.442 47.048 5.380 0.594 -0.833 C14 2SM 22 2SM C15 C15 C 0 1 Y N N 57.778 54.227 47.694 4.336 1.479 -0.616 C15 2SM 23 2SM N16 N16 N 0 1 Y N N 56.409 54.185 47.387 3.203 1.027 -0.105 N16 2SM 24 2SM H24 H24 H 0 1 N N N 55.386 56.867 43.184 -2.156 -4.142 -0.100 H24 2SM 25 2SM H24A H24A H 0 0 N N N 55.377 57.737 44.755 -3.708 -3.659 0.625 H24A 2SM 26 2SM H24B H24B H 0 0 N N N 54.940 55.996 44.690 -3.683 -4.513 -0.937 H24B 2SM 27 2SM H3 H3 H 0 1 N N N 52.765 59.126 45.602 -3.308 -0.791 -2.834 H3 2SM 28 2SM H2 H2 H 0 1 N N N 51.680 60.158 47.565 -3.303 1.460 -3.823 H2 2SM 29 2SM H1 H1 H 0 1 N N N 50.350 58.776 49.130 -2.564 3.392 -2.492 H1 2SM 30 2SM H6 H6 H 0 1 N N N 50.110 56.342 48.722 -1.827 3.086 -0.165 H6 2SM 31 2SM HN8 HN8 H 0 1 N N N 52.241 53.097 45.457 -0.353 -1.106 1.897 HN8 2SM 32 2SM HN10 HN10 H 0 0 N N N 54.321 52.660 45.364 1.770 -1.609 1.046 HN10 2SM 33 2SM H28 H28 H 0 1 N N N 59.278 52.059 44.190 6.215 -2.167 -1.717 H28 2SM 34 2SM H28A H28A H 0 0 N N N 59.995 51.449 45.719 7.269 -1.239 -0.622 H28A 2SM 35 2SM H28B H28B H 0 0 N N N 58.559 50.633 45.012 6.231 -2.532 0.025 H28B 2SM 36 2SM H14 H14 H 0 1 N N N 59.789 53.475 47.284 6.315 0.935 -1.253 H14 2SM 37 2SM H15 H15 H 0 1 N N N 58.108 54.902 48.470 4.445 2.525 -0.864 H15 2SM 38 # 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 2SM C24 O23 SING N N 1 2SM O23 C22 SING N N 2 2SM C22 O25 DOUB N N 3 2SM C22 C4 SING N N 4 2SM C4 C3 DOUB Y N 5 2SM C4 C5 SING Y N 6 2SM C3 C2 SING Y N 7 2SM C2 C1 DOUB Y N 8 2SM C1 C6 SING Y N 9 2SM C6 C5 DOUB Y N 10 2SM C5 S7 SING N N 11 2SM S7 O18 DOUB N N 12 2SM S7 O17 DOUB N N 13 2SM S7 N8 SING N N 14 2SM N8 C9 SING N N 15 2SM C9 O20 DOUB N N 16 2SM C9 N10 SING N N 17 2SM N10 C11 SING N N 18 2SM C11 N12 DOUB Y N 19 2SM C11 N16 SING Y N 20 2SM N12 C13 SING Y N 21 2SM C13 C28 SING N N 22 2SM C13 C14 DOUB Y N 23 2SM C14 C15 SING Y N 24 2SM C15 N16 DOUB Y N 25 2SM C24 H24 SING N N 26 2SM C24 H24A SING N N 27 2SM C24 H24B SING N N 28 2SM C3 H3 SING N N 29 2SM C2 H2 SING N N 30 2SM C1 H1 SING N N 31 2SM C6 H6 SING N N 32 2SM N8 HN8 SING N N 33 2SM N10 HN10 SING N N 34 2SM C28 H28 SING N N 35 2SM C28 H28A SING N N 36 2SM C28 H28B SING N N 37 2SM C14 H14 SING N N 38 2SM C15 H15 SING N N 39 # 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 2SM SMILES ACDLabs 10.04 "O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2C(=O)OC" 2SM SMILES_CANONICAL CACTVS 3.341 "COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nccc(C)n2" 2SM SMILES CACTVS 3.341 "COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nccc(C)n2" 2SM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC" 2SM SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC" 2SM InChI InChI 1.03 "InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20)" 2SM InChIKey InChI 1.03 VGBNSONMEGTIDX-UHFFFAOYSA-N # 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 2SM "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate" 2SM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2SM "Create component" 2008-10-06 PDBJ 2SM "Modify aromatic_flag" 2011-06-04 RCSB 2SM "Modify descriptor" 2011-06-04 RCSB #