data_K4Y # _chem_comp.id K4Y _chem_comp.name "4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-30 _chem_comp.pdbx_modified_date 2019-11-01 _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 280.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4Y _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 6MWK _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 K4Y C01 C1 C 0 1 N N N 6.947 -28.151 -19.632 -5.475 1.620 0.371 C01 K4Y 1 K4Y C03 C2 C 0 1 Y N N 8.228 -29.125 -17.817 -3.430 0.414 0.345 C03 K4Y 2 K4Y C05 C3 C 0 1 Y N N 9.344 -30.101 -16.089 -1.944 0.881 -1.352 C05 K4Y 3 K4Y C07 C4 C 0 1 Y N N 7.895 -28.423 -15.610 -1.338 -0.726 0.183 C07 K4Y 4 K4Y C12 C5 C 0 1 Y N N 4.766 -27.267 -15.342 1.925 -0.380 -0.015 C12 K4Y 5 K4Y C13 C6 C 0 1 Y N N 3.789 -26.527 -15.967 1.775 0.612 -0.968 C13 K4Y 6 K4Y C14 C7 C 0 1 Y N N 2.636 -27.136 -16.387 2.487 1.791 -0.857 C14 K4Y 7 K4Y C15 C8 C 0 1 Y N N 2.441 -28.501 -16.161 3.353 1.980 0.212 C15 K4Y 8 K4Y C17 C9 C 0 1 Y N N 3.443 -29.229 -15.501 3.501 0.982 1.167 C17 K4Y 9 K4Y C18 C10 C 0 1 Y N N 4.595 -28.608 -15.079 2.787 -0.195 1.050 C18 K4Y 10 K4Y C19 C11 C 0 1 Y N N 7.567 -28.268 -16.944 -2.545 -0.530 0.849 C19 K4Y 11 K4Y N04 N1 N 0 1 Y N N 9.111 -30.017 -17.394 -3.095 1.094 -0.748 N04 K4Y 12 K4Y N06 N2 N 0 1 Y N N 8.790 -29.324 -15.189 -1.077 -0.005 -0.906 N06 K4Y 13 K4Y N08 N3 N 0 1 N N N 7.350 -27.678 -14.601 -0.421 -1.657 0.646 N08 K4Y 14 K4Y N16 N4 N 0 1 N N N 1.297 -29.101 -16.581 4.074 3.170 0.326 N16 K4Y 15 K4Y O02 O1 O 0 1 N N N 7.979 -29.046 -19.133 -4.619 0.637 0.956 O02 K4Y 16 K4Y O10 O2 O 0 1 N N N 6.646 -25.367 -15.869 0.682 -2.021 -1.531 O10 K4Y 17 K4Y O11 O3 O 0 1 N N N 5.842 -25.910 -13.314 1.732 -2.860 0.576 O11 K4Y 18 K4Y S09 S1 S 0 1 N N N 6.209 -26.398 -14.762 1.010 -1.879 -0.156 S09 K4Y 19 K4Y H1 H1 H 0 1 N N N 6.893 -28.227 -20.728 -4.966 2.584 0.361 H1 K4Y 20 K4Y H2 H2 H 0 1 N N N 5.976 -28.432 -19.197 -5.720 1.328 -0.650 H2 K4Y 21 K4Y H3 H3 H 0 1 N N N 7.190 -27.117 -19.348 -6.391 1.699 0.956 H3 K4Y 22 K4Y H4 H4 H 0 1 N N N 10.034 -30.858 -15.747 -1.703 1.451 -2.238 H4 K4Y 23 K4Y H5 H5 H 0 1 N N N 3.931 -25.468 -16.126 1.102 0.464 -1.799 H5 K4Y 24 K4Y H6 H6 H 0 1 N N N 1.876 -26.560 -16.894 2.369 2.564 -1.602 H6 K4Y 25 K4Y H7 H7 H 0 1 N N N 3.308 -30.286 -15.323 4.174 1.125 1.999 H7 K4Y 26 K4Y H8 H8 H 0 1 N N N 5.355 -29.164 -14.549 2.898 -0.969 1.794 H8 K4Y 27 K4Y H9 H9 H 0 1 N N N 6.850 -27.535 -17.283 -2.786 -1.099 1.735 H9 K4Y 28 K4Y H10 H10 H 0 1 N N N 6.909 -28.343 -13.998 -0.618 -2.178 1.439 H10 K4Y 29 K4Y H11 H11 H 0 1 N N N 1.321 -30.071 -16.340 3.970 3.866 -0.341 H11 K4Y 30 K4Y H12 H12 H 0 1 N N N 0.512 -28.668 -16.139 4.679 3.301 1.073 H12 K4Y 31 # # 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 K4Y C01 O02 SING N N 1 K4Y O02 C03 SING N N 2 K4Y C03 N04 DOUB Y N 3 K4Y C03 C19 SING Y N 4 K4Y N04 C05 SING Y N 5 K4Y C19 C07 DOUB Y N 6 K4Y N16 C15 SING N N 7 K4Y C14 C15 DOUB Y N 8 K4Y C14 C13 SING Y N 9 K4Y C15 C17 SING Y N 10 K4Y C05 N06 DOUB Y N 11 K4Y C13 C12 DOUB Y N 12 K4Y O10 S09 DOUB N N 13 K4Y C07 N06 SING Y N 14 K4Y C07 N08 SING N N 15 K4Y C17 C18 DOUB Y N 16 K4Y C12 C18 SING Y N 17 K4Y C12 S09 SING N N 18 K4Y S09 N08 SING N N 19 K4Y S09 O11 DOUB N N 20 K4Y C01 H1 SING N N 21 K4Y C01 H2 SING N N 22 K4Y C01 H3 SING N N 23 K4Y C05 H4 SING N N 24 K4Y C13 H5 SING N N 25 K4Y C14 H6 SING N N 26 K4Y C17 H7 SING N N 27 K4Y C18 H8 SING N N 28 K4Y C19 H9 SING N N 29 K4Y N08 H10 SING N N 30 K4Y N16 H11 SING N N 31 K4Y N16 H12 SING N N 32 # # 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 K4Y SMILES ACDLabs 12.01 "COc2ncnc(NS(c1ccc(cc1)N)(=O)=O)c2" K4Y InChI InChI 1.03 "InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)" K4Y InChIKey InChI 1.03 WMPXPUYPYQKQCX-UHFFFAOYSA-N K4Y SMILES_CANONICAL CACTVS 3.385 "COc1cc(N[S](=O)(=O)c2ccc(N)cc2)ncn1" K4Y SMILES CACTVS 3.385 "COc1cc(N[S](=O)(=O)c2ccc(N)cc2)ncn1" K4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(ncn1)NS(=O)(=O)c2ccc(cc2)N" K4Y SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(ncn1)NS(=O)(=O)c2ccc(cc2)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 K4Y "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide" K4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-azanyl-~{N}-(6-methoxypyrimidin-4-yl)benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K4Y "Create component" 2018-10-30 RCSB K4Y "Initial release" 2019-11-06 RCSB ##