data_K52 # _chem_comp.id K52 _chem_comp.name "~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 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 2019-04-26 _chem_comp.pdbx_modified_date 2019-08-02 _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 426.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K52 _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 6RJ2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 K52 C4 C1 C 0 1 Y N N 23.390 -7.663 0.412 2.804 2.367 0.244 C4 K52 1 K52 C5 C2 C 0 1 N N N 25.007 -8.690 3.231 0.326 3.455 -1.787 C5 K52 2 K52 C7 C3 C 0 1 Y N N 21.272 -6.632 1.893 2.855 -0.100 -1.003 C7 K52 3 K52 C8 C4 C 0 1 Y N N 22.590 -6.657 -0.117 3.953 1.599 0.279 C8 K52 4 K52 C10 C5 C 0 1 N N N 22.202 -10.952 2.283 -1.888 2.373 0.236 C10 K52 5 K52 C15 C6 C 0 1 Y N N 19.504 -12.237 4.383 -4.552 -0.130 0.152 C15 K52 6 K52 C17 C7 C 0 1 N N N 20.926 -13.704 1.469 -4.583 3.144 1.534 C17 K52 7 K52 C20 C8 C 0 1 Y N N 16.745 -13.276 6.730 -7.107 -2.880 -0.067 C20 K52 8 K52 C21 C9 C 0 1 Y N N 16.804 -12.275 7.688 -6.394 -3.859 -0.736 C21 K52 9 K52 C22 C10 C 0 1 Y N N 17.748 -11.260 7.575 -5.083 -3.631 -1.112 C22 K52 10 K52 C28 C11 C 0 1 N N N 22.452 -3.082 -0.086 4.395 -2.510 1.156 C28 K52 11 K52 C1 C12 C 0 1 Y N N 23.145 -8.134 1.695 1.679 1.899 -0.409 C1 K52 12 K52 C2 C13 C 0 1 N N R 23.967 -9.263 2.269 0.425 2.734 -0.441 C2 K52 13 K52 C3 C14 C 0 1 Y N N 22.070 -7.628 2.421 1.705 0.666 -1.033 C3 K52 14 K52 N6 N1 N 0 1 N N N 22.999 -10.109 2.976 -0.743 1.867 -0.265 N6 K52 15 K52 C9 C15 C 0 1 Y N N 21.523 -6.154 0.618 3.977 0.363 -0.340 C9 K52 16 K52 O11 O1 O 0 1 N N N 22.324 -11.065 1.069 -1.927 3.526 0.620 O11 K52 17 K52 C12 C16 C 0 1 Y N N 21.153 -11.701 2.997 -3.091 1.529 0.317 C12 K52 18 K52 N13 N2 N 0 1 Y N N 20.566 -12.885 2.634 -4.287 1.862 0.889 N13 K52 19 K52 N14 N3 N 0 1 Y N N 19.638 -13.177 3.472 -5.111 0.883 0.780 N14 K52 20 K52 C16 C17 C 0 1 Y N N 20.463 -11.244 4.108 -3.234 0.242 -0.166 C16 K52 21 K52 C18 C18 C 0 1 Y N N 18.554 -12.248 5.523 -5.195 -1.432 -0.158 C18 K52 22 K52 C19 C19 C 0 1 Y N N 17.617 -13.276 5.651 -6.514 -1.668 0.223 C19 K52 23 K52 C23 C20 C 0 1 Y N N 18.630 -11.257 6.507 -4.478 -2.425 -0.821 C23 K52 24 K52 S24 S1 S 0 1 N N N 20.513 -4.865 -0.036 5.441 -0.616 -0.296 S24 K52 25 K52 O25 O2 O 0 1 N N N 19.708 -5.430 -1.062 5.370 -1.494 -1.411 O25 K52 26 K52 O26 O3 O 0 1 N N N 19.974 -4.198 1.109 6.519 0.285 -0.084 O26 K52 27 K52 N27 N4 N 0 1 N N N 21.557 -3.820 -0.779 5.354 -1.568 1.056 N27 K52 28 K52 O29 O4 O 0 1 N N N 22.512 -3.135 1.133 3.595 -2.659 0.256 O29 K52 29 K52 C30 C21 C 0 1 N N N 23.377 -2.169 -0.853 4.315 -3.376 2.386 C30 K52 30 K52 H1 H1 H 0 1 N N N 24.199 -8.077 -0.172 2.784 3.331 0.731 H1 K52 31 K52 H2 H2 H 0 1 N N N 25.609 -9.509 3.652 -0.581 4.059 -1.810 H2 K52 32 K52 H3 H3 H 0 1 N N N 25.664 -7.994 2.689 1.195 4.100 -1.918 H3 K52 33 K52 H4 H4 H 0 1 N N N 24.497 -8.154 4.045 0.294 2.720 -2.592 H4 K52 34 K52 H5 H5 H 0 1 N N N 20.455 -6.228 2.472 2.875 -1.063 -1.491 H5 K52 35 K52 H6 H6 H 0 1 N N N 22.798 -6.265 -1.102 4.832 1.965 0.789 H6 K52 36 K52 H7 H7 H 0 1 N N N 20.281 -14.594 1.432 -4.915 3.861 0.783 H7 K52 37 K52 H8 H8 H 0 1 N N N 20.790 -13.115 0.550 -5.370 3.004 2.275 H8 K52 38 K52 H9 H9 H 0 1 N N N 21.977 -14.016 1.551 -3.685 3.520 2.024 H9 K52 39 K52 H10 H10 H 0 1 N N N 16.012 -14.064 6.825 -8.131 -3.063 0.224 H10 K52 40 K52 H11 H11 H 0 1 N N N 16.117 -12.284 8.521 -6.863 -4.805 -0.965 H11 K52 41 K52 H12 H12 H 0 1 N N N 17.793 -10.477 8.317 -4.531 -4.399 -1.633 H12 K52 42 K52 H13 H13 H 0 1 N N N 24.465 -9.822 1.463 0.456 3.469 0.363 H13 K52 43 K52 H14 H14 H 0 1 N N N 21.858 -8.018 3.406 0.829 0.305 -1.551 H14 K52 44 K52 H15 H15 H 0 1 N N N 22.929 -10.062 3.972 -0.693 0.930 -0.509 H15 K52 45 K52 H16 H16 H 0 1 N N N 20.626 -10.323 4.648 -2.492 -0.350 -0.680 H16 K52 46 K52 H17 H17 H 0 1 N N N 17.572 -14.065 4.915 -7.075 -0.902 0.738 H17 K52 47 K52 H18 H18 H 0 1 N N N 19.381 -10.485 6.434 -3.456 -2.247 -1.118 H18 K52 48 K52 H19 H19 H 0 1 N N N 21.525 -3.731 -1.775 5.993 -1.449 1.775 H19 K52 49 K52 H20 H20 H 0 1 N N N 24.031 -1.634 -0.149 3.483 -4.073 2.287 H20 K52 50 K52 H21 H21 H 0 1 N N N 23.992 -2.766 -1.543 5.245 -3.935 2.498 H21 K52 51 K52 H22 H22 H 0 1 N N N 22.782 -1.442 -1.426 4.161 -2.749 3.264 H22 K52 52 # # 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 K52 O25 S24 DOUB N N 1 K52 C30 C28 SING N N 2 K52 N27 C28 SING N N 3 K52 N27 S24 SING N N 4 K52 C8 C4 DOUB Y N 5 K52 C8 C9 SING Y N 6 K52 C28 O29 DOUB N N 7 K52 S24 C9 SING N N 8 K52 S24 O26 DOUB N N 9 K52 C4 C1 SING Y N 10 K52 C9 C7 DOUB Y N 11 K52 O11 C10 DOUB N N 12 K52 C17 N13 SING N N 13 K52 C1 C2 SING N N 14 K52 C1 C3 DOUB Y N 15 K52 C7 C3 SING Y N 16 K52 C2 N6 SING N N 17 K52 C2 C5 SING N N 18 K52 C10 N6 SING N N 19 K52 C10 C12 SING N N 20 K52 N13 C12 SING Y N 21 K52 N13 N14 SING Y N 22 K52 C12 C16 DOUB Y N 23 K52 N14 C15 DOUB Y N 24 K52 C16 C15 SING Y N 25 K52 C15 C18 SING N N 26 K52 C18 C19 DOUB Y N 27 K52 C18 C23 SING Y N 28 K52 C19 C20 SING Y N 29 K52 C23 C22 DOUB Y N 30 K52 C20 C21 DOUB Y N 31 K52 C22 C21 SING Y N 32 K52 C4 H1 SING N N 33 K52 C5 H2 SING N N 34 K52 C5 H3 SING N N 35 K52 C5 H4 SING N N 36 K52 C7 H5 SING N N 37 K52 C8 H6 SING N N 38 K52 C17 H7 SING N N 39 K52 C17 H8 SING N N 40 K52 C17 H9 SING N N 41 K52 C20 H10 SING N N 42 K52 C21 H11 SING N N 43 K52 C22 H12 SING N N 44 K52 C2 H13 SING N N 45 K52 C3 H14 SING N N 46 K52 N6 H15 SING N N 47 K52 C16 H16 SING N N 48 K52 C19 H17 SING N N 49 K52 C23 H18 SING N N 50 K52 N27 H19 SING N N 51 K52 C30 H20 SING N N 52 K52 C30 H21 SING N N 53 K52 C30 H22 SING N N 54 # # 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 K52 InChI InChI 1.03 "InChI=1S/C21H22N4O4S/c1-14(16-9-11-18(12-10-16)30(28,29)24-15(2)26)22-21(27)20-13-19(23-25(20)3)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,22,27)(H,24,26)/t14-/m1/s1" K52 InChIKey InChI 1.03 ALORMMGXOAQIFS-CQSZACIVSA-N K52 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)[S](=O)(=O)NC(C)=O" K52 SMILES CACTVS 3.385 "C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)[S](=O)(=O)NC(C)=O" K52 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccc(cc1)S(=O)(=O)NC(=O)C)NC(=O)c2cc(nn2C)c3ccccc3" K52 SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cc1)S(=O)(=O)NC(=O)C)NC(=O)c2cc(nn2C)c3ccccc3" # _pdbx_chem_comp_identifier.comp_id K52 _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 "~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K52 "Create component" 2019-04-26 PDBE K52 "Initial release" 2019-08-07 RCSB ##