data_A1E1Y # _chem_comp.id A1E1Y _chem_comp.name Sulfadimethoxine _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-azanyl-~{N}-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2025-12-11 _chem_comp.pdbx_modified_date 2026-09-25 _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 310.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1E1Y _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 21CF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBC _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1E1Y C4 C1 C 0 1 Y N N N N N -47.772 -16.623 -15.665 0.993 1.140 0.229 C4 A1E1Y 1 A1E1Y C5 C2 C 0 1 Y N N N N N -48.727 -15.585 -15.705 2.149 1.278 0.993 C5 A1E1Y 2 A1E1Y C6 C3 C 0 1 Y N N N N N -48.366 -14.283 -16.080 3.164 0.343 0.830 C6 A1E1Y 3 A1E1Y N1 N1 N 0 1 Y N N N N N -47.071 -14.070 -16.403 2.999 -0.646 -0.043 N1 A1E1Y 4 A1E1Y N3 N2 N 0 1 Y N N N N N -46.515 -16.310 -16.006 0.897 0.121 -0.621 N3 A1E1Y 5 A1E1Y CAU C4 C 0 1 N N N N N N -48.846 -11.882 -16.231 5.302 -0.562 1.327 CAU A1E1Y 6 A1E1Y OAT O1 O 0 1 N N N N N N -49.320 -13.265 -16.122 4.307 0.439 1.552 OAT A1E1Y 7 A1E1Y C2 C5 C 0 1 Y N N N N N -46.158 -15.068 -16.370 1.887 -0.747 -0.752 C2 A1E1Y 8 A1E1Y OAR O2 O 0 1 N N N N N N -44.848 -14.838 -16.697 1.756 -1.768 -1.632 OAR A1E1Y 9 A1E1Y CAS C6 C 0 1 N N N N N N -44.733 -13.942 -17.813 2.851 -2.681 -1.733 CAS A1E1Y 10 A1E1Y NAK N3 N 0 1 N N N N N N -47.987 -17.942 -15.316 -0.046 2.049 0.357 NAK A1E1Y 11 A1E1Y SAH S1 S 0 1 N N N N N N -49.604 -18.657 -14.778 -1.416 1.874 -0.557 SAH A1E1Y 12 A1E1Y OAI O3 O 0 1 N N N N N N -50.407 -17.532 -14.174 -2.291 2.926 -0.174 OAI A1E1Y 13 A1E1Y OAJ O4 O 0 1 N N N N N N -49.481 -19.808 -13.778 -0.983 1.671 -1.895 OAJ A1E1Y 14 A1E1Y CAD C7 C 0 1 Y N N N N N -50.443 -19.208 -16.260 -2.192 0.374 -0.052 CAD A1E1Y 15 A1E1Y CAC C8 C 0 1 Y N N N N N -51.378 -18.340 -16.871 -3.122 0.389 0.970 CAC A1E1Y 16 A1E1Y CAB C9 C 0 1 Y N N N N N -52.038 -18.718 -18.040 -3.732 -0.785 1.368 CAB A1E1Y 17 A1E1Y CAA C10 C 0 1 Y N N N N N -51.734 -19.972 -18.597 -3.409 -1.981 0.740 CAA A1E1Y 18 A1E1Y NAG N4 N 0 1 N N N N N N -52.343 -20.335 -19.726 -4.024 -3.170 1.139 NAG A1E1Y 19 A1E1Y CAF C11 C 0 1 Y N N N N N -50.791 -20.840 -17.982 -2.474 -1.992 -0.287 CAF A1E1Y 20 A1E1Y CAE C12 C 0 1 Y N N N N N -50.132 -20.463 -16.812 -1.872 -0.814 -0.684 CAE A1E1Y 21 A1E1Y H1 H1 H 0 1 N N N N N N -49.753 -15.797 -15.442 2.255 2.093 1.694 H1 A1E1Y 22 A1E1Y H2 H2 H 0 1 N N N N N N -49.708 -11.199 -16.253 4.889 -1.544 1.560 H2 A1E1Y 23 A1E1Y H3 H3 H 0 1 N N N N N N -48.211 -11.643 -15.365 5.612 -0.537 0.282 H3 A1E1Y 24 A1E1Y H4 H4 H 0 1 N N N N N N -48.263 -11.766 -17.157 6.163 -0.369 1.966 H4 A1E1Y 25 A1E1Y H5 H5 H 0 1 N N N N N N -43.670 -13.781 -18.047 2.617 -3.449 -2.471 H5 A1E1Y 26 A1E1Y H6 H6 H 0 1 N N N N N N -45.238 -14.379 -18.687 3.747 -2.142 -2.041 H6 A1E1Y 27 A1E1Y H7 H7 H 0 1 N N N N N N -45.203 -12.980 -17.561 3.023 -3.150 -0.764 H7 A1E1Y 28 A1E1Y H8 H8 H 0 1 N N N N N N -47.715 -18.476 -16.117 0.029 2.787 0.982 H8 A1E1Y 29 A1E1Y H9 H9 H 0 1 N N N N N N -51.583 -17.376 -16.428 -3.373 1.319 1.458 H9 A1E1Y 30 A1E1Y H10 H10 H 0 1 N N N N N N -52.762 -18.065 -18.504 -4.459 -0.772 2.167 H10 A1E1Y 31 A1E1Y H11 H11 H 0 1 N N N N N N -52.028 -21.244 -19.998 -4.678 -3.160 1.856 H11 A1E1Y 32 A1E1Y H12 H12 H 0 1 N N N N N N -53.332 -20.355 -19.579 -3.798 -4.004 0.700 H12 A1E1Y 33 A1E1Y H13 H13 H 0 1 N N N N N N -50.583 -21.802 -18.426 -2.221 -2.920 -0.778 H13 A1E1Y 34 A1E1Y H14 H14 H 0 1 N N N N N N -49.407 -21.114 -16.346 -1.145 -0.822 -1.482 H14 A1E1Y 35 # 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 A1E1Y NAG CAA SING N N 1 A1E1Y CAA CAB DOUB Y N 2 A1E1Y CAA CAF SING Y N 3 A1E1Y CAB CAC SING Y N 4 A1E1Y CAF CAE DOUB Y N 5 A1E1Y CAS OAR SING N N 6 A1E1Y CAC CAD DOUB Y N 7 A1E1Y CAE CAD SING Y N 8 A1E1Y OAR C2 SING N N 9 A1E1Y N1 C2 DOUB Y N 10 A1E1Y N1 C6 SING Y N 11 A1E1Y C2 N3 SING Y N 12 A1E1Y CAD SAH SING N N 13 A1E1Y CAU OAT SING N N 14 A1E1Y OAT C6 SING N N 15 A1E1Y C6 C5 DOUB Y N 16 A1E1Y N3 C4 DOUB Y N 17 A1E1Y C5 C4 SING Y N 18 A1E1Y C4 NAK SING N N 19 A1E1Y NAK SAH SING N N 20 A1E1Y SAH OAI DOUB N N 21 A1E1Y SAH OAJ DOUB N N 22 A1E1Y C5 H1 SING N N 23 A1E1Y CAU H2 SING N N 24 A1E1Y CAU H3 SING N N 25 A1E1Y CAU H4 SING N N 26 A1E1Y CAS H5 SING N N 27 A1E1Y CAS H6 SING N N 28 A1E1Y CAS H7 SING N N 29 A1E1Y NAK H8 SING N N 30 A1E1Y CAC H9 SING N N 31 A1E1Y CAB H10 SING N N 32 A1E1Y NAG H11 SING N N 33 A1E1Y NAG H12 SING N N 34 A1E1Y CAF H13 SING N N 35 A1E1Y CAE H14 SING N N 36 # 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 A1E1Y InChI InChI 1.06 "InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)" A1E1Y InChIKey InChI 1.06 ZZORFUFYDOWNEF-UHFFFAOYSA-N A1E1Y SMILES_CANONICAL CACTVS 3.385 "COc1cc(N[S](=O)(=O)c2ccc(N)cc2)nc(OC)n1" A1E1Y SMILES CACTVS 3.385 "COc1cc(N[S](=O)(=O)c2ccc(N)cc2)nc(OC)n1" A1E1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(nc(n1)OC)NS(=O)(=O)c2ccc(cc2)N" A1E1Y SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(nc(n1)OC)NS(=O)(=O)c2ccc(cc2)N" # _pdbx_chem_comp_identifier.comp_id A1E1Y _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-azanyl-~{N}-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A1E1Y _pdbx_chem_comp_synonyms.name "4-azanyl-~{N}-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1E1Y "Create component" 2025-12-11 PDBC A1E1Y "Initial release" 2026-09-30 RCSB #