data_K5N # _chem_comp.id K5N _chem_comp.name "2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-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 K5N _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 6RJ5 _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 K5N N1 N1 N 0 1 N N N 20.688 -6.110 -1.888 5.623 -0.221 0.497 N1 K5N 1 K5N C4 C1 C 0 1 Y N N 21.570 -6.892 0.253 3.351 0.247 -0.288 C4 K5N 2 K5N C5 C2 C 0 1 Y N N 22.385 -7.844 -0.385 3.290 1.422 0.463 C5 K5N 3 K5N C6 C3 C 0 1 Y N N 23.068 -8.801 0.351 2.152 2.201 0.427 C6 K5N 4 K5N C7 C4 C 0 1 Y N N 22.969 -8.806 1.737 1.073 1.819 -0.350 C7 K5N 5 K5N C8 C5 C 0 1 N N R 23.702 -9.864 2.533 -0.167 2.675 -0.384 C8 K5N 6 K5N C10 C6 C 0 1 N N N 24.754 -9.181 3.410 -0.161 3.532 -1.652 C10 K5N 7 K5N C20 C7 C 0 1 Y N N 19.259 -12.515 5.231 -5.042 -0.364 0.187 C20 K5N 8 K5N C22 C8 C 0 1 N N N 20.316 -14.105 2.249 -5.392 3.098 0.909 C22 K5N 9 K5N C26 C9 C 0 1 Y N N 17.468 -13.506 6.669 -6.925 -1.993 0.327 C26 K5N 10 K5N C28 C10 C 0 1 Y N N 17.850 -11.510 8.600 -5.250 -4.066 -0.437 C28 K5N 11 K5N C27 C11 C 0 1 Y N N 16.888 -12.499 8.792 -6.586 -4.310 -0.175 C27 K5N 12 K5N C29 C12 C 0 1 Y N N 16.697 -13.485 7.829 -7.421 -3.275 0.206 C29 K5N 13 K5N C30 C13 C 0 1 Y N N 18.601 -11.502 7.433 -4.746 -2.786 -0.329 C30 K5N 14 K5N C3 C14 C 0 1 Y N N 21.461 -6.914 1.652 2.259 -0.133 -1.070 C3 K5N 15 K5N C2 C15 C 0 1 Y N N 22.155 -7.868 2.379 1.127 0.655 -1.096 C2 K5N 16 K5N C19 C16 C 0 1 Y N N 20.247 -11.572 4.846 -3.713 0.034 -0.051 C19 K5N 17 K5N C25 C17 C 0 1 Y N N 18.419 -12.499 6.465 -5.581 -1.741 0.059 C25 K5N 18 K5N C18 C18 C 0 1 Y N N 20.772 -12.055 3.658 -3.690 1.393 0.195 C18 K5N 19 K5N C11 C19 C 0 1 N N N 20.828 -5.894 -0.558 4.570 -0.590 -0.259 C11 K5N 20 K5N C23 C20 C 0 1 N N N 21.817 -11.426 2.820 -2.526 2.288 0.088 C23 K5N 21 K5N C14 C21 C 0 1 N N N 20.763 -3.492 -2.758 7.638 -1.057 -1.169 C14 K5N 22 K5N N21 N2 N 0 1 Y N N 19.244 -13.463 4.327 -5.718 0.706 0.548 N21 K5N 23 K5N N17 N3 N 0 1 Y N N 20.095 -13.222 3.395 -4.960 1.743 0.557 N17 K5N 24 K5N N9 N4 N 0 1 N N N 22.700 -10.551 3.359 -1.354 1.816 -0.381 N9 K5N 25 K5N O12 O1 O 0 1 N N N 20.363 -4.894 -0.032 4.622 -1.610 -0.918 O12 K5N 26 K5N O24 O2 O 0 1 N N N 21.881 -11.699 1.634 -2.622 3.454 0.421 O24 K5N 27 K5N O15 O3 O 0 1 N N N 19.995 -5.620 -4.193 7.856 -0.482 1.428 O15 K5N 28 K5N O16 O4 O 0 1 N N N 18.597 -4.967 -2.262 6.516 -2.464 0.801 O16 K5N 29 K5N S13 S1 S 0 1 N N N 19.877 -5.068 -2.886 6.991 -1.154 0.523 S13 K5N 30 K5N H1 H1 H 0 1 N N N 21.092 -6.935 -2.284 5.581 0.593 1.022 H1 K5N 31 K5N H2 H2 H 0 1 N N N 22.480 -7.830 -1.461 4.132 1.720 1.070 H2 K5N 32 K5N H3 H3 H 0 1 N N N 23.675 -9.540 -0.152 2.103 3.110 1.008 H3 K5N 33 K5N H4 H4 H 0 1 N N N 24.192 -10.574 1.851 -0.185 3.323 0.492 H4 K5N 34 K5N H5 H5 H 0 1 N N N 25.294 -9.940 3.994 -0.143 2.883 -2.528 H5 K5N 35 K5N H6 H6 H 0 1 N N N 25.465 -8.635 2.772 -1.058 4.151 -1.676 H6 K5N 36 K5N H7 H7 H 0 1 N N N 24.259 -8.476 4.094 0.722 4.171 -1.654 H7 K5N 37 K5N H8 H8 H 0 1 N N N 19.650 -14.978 2.324 -5.636 3.649 0.001 H8 K5N 38 K5N H9 H9 H 0 1 N N N 20.101 -13.559 1.319 -6.273 3.044 1.549 H9 K5N 39 K5N H10 H10 H 0 1 N N N 21.363 -14.442 2.243 -4.589 3.609 1.440 H10 K5N 40 K5N H11 H11 H 0 1 N N N 17.334 -14.289 5.937 -7.578 -1.186 0.624 H11 K5N 41 K5N H12 H12 H 0 1 N N N 18.010 -10.754 9.355 -4.601 -4.879 -0.726 H12 K5N 42 K5N H13 H13 H 0 1 N N N 16.289 -12.500 9.691 -6.977 -5.313 -0.260 H13 K5N 43 K5N H14 H14 H 0 1 N N N 15.943 -14.242 7.983 -8.464 -3.471 0.410 H14 K5N 44 K5N H15 H15 H 0 1 N N N 19.330 -10.722 7.270 -3.702 -2.597 -0.534 H15 K5N 45 K5N H16 H16 H 0 1 N N N 20.839 -6.191 2.159 2.300 -1.041 -1.653 H16 K5N 46 K5N H17 H17 H 0 1 N N N 22.066 -7.887 3.455 0.281 0.363 -1.701 H17 K5N 47 K5N H18 H18 H 0 1 N N N 20.530 -10.670 5.368 -2.888 -0.591 -0.360 H18 K5N 48 K5N H19 H19 H 0 1 N N N 20.654 -3.091 -1.740 8.550 -1.650 -1.243 H19 K5N 49 K5N H20 H20 H 0 1 N N N 21.829 -3.652 -2.977 6.894 -1.444 -1.865 H20 K5N 50 K5N H21 H21 H 0 1 N N N 20.344 -2.776 -3.481 7.859 -0.018 -1.414 H21 K5N 51 K5N H22 H22 H 0 1 N N N 22.669 -10.369 4.342 -1.296 0.908 -0.716 H22 K5N 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 K5N O15 S13 DOUB N N 1 K5N S13 C14 SING N N 2 K5N S13 O16 DOUB N N 3 K5N S13 N1 SING N N 4 K5N N1 C11 SING N N 5 K5N C11 O12 DOUB N N 6 K5N C11 C4 SING N N 7 K5N C5 C4 DOUB Y N 8 K5N C5 C6 SING Y N 9 K5N C4 C3 SING Y N 10 K5N C6 C7 DOUB Y N 11 K5N O24 C23 DOUB N N 12 K5N C3 C2 DOUB Y N 13 K5N C7 C2 SING Y N 14 K5N C7 C8 SING N N 15 K5N C22 N17 SING N N 16 K5N C8 N9 SING N N 17 K5N C8 C10 SING N N 18 K5N C23 N9 SING N N 19 K5N C23 C18 SING N N 20 K5N N17 C18 SING Y N 21 K5N N17 N21 SING Y N 22 K5N C18 C19 DOUB Y N 23 K5N N21 C20 DOUB Y N 24 K5N C19 C20 SING Y N 25 K5N C20 C25 SING N N 26 K5N C25 C26 DOUB Y N 27 K5N C25 C30 SING Y N 28 K5N C26 C29 SING Y N 29 K5N C30 C28 DOUB Y N 30 K5N C29 C27 DOUB Y N 31 K5N C28 C27 SING Y N 32 K5N N1 H1 SING N N 33 K5N C5 H2 SING N N 34 K5N C6 H3 SING N N 35 K5N C8 H4 SING N N 36 K5N C10 H5 SING N N 37 K5N C10 H6 SING N N 38 K5N C10 H7 SING N N 39 K5N C22 H8 SING N N 40 K5N C22 H9 SING N N 41 K5N C22 H10 SING N N 42 K5N C26 H11 SING N N 43 K5N C28 H12 SING N N 44 K5N C27 H13 SING N N 45 K5N C29 H14 SING N N 46 K5N C30 H15 SING N N 47 K5N C3 H16 SING N N 48 K5N C2 H17 SING N N 49 K5N C19 H18 SING N N 50 K5N C14 H19 SING N N 51 K5N C14 H20 SING N N 52 K5N C14 H21 SING N N 53 K5N N9 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 K5N InChI InChI 1.03 "InChI=1S/C21H22N4O4S/c1-14(15-9-11-17(12-10-15)20(26)24-30(3,28)29)22-21(27)19-13-18(23-25(19)2)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,22,27)(H,24,26)/t14-/m1/s1" K5N InChIKey InChI 1.03 MRQUJSLINQBOAA-CQSZACIVSA-N K5N SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(=O)N[S](C)(=O)=O" K5N SMILES CACTVS 3.385 "C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(=O)N[S](C)(=O)=O" K5N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccc(cc1)C(=O)NS(=O)(=O)C)NC(=O)c2cc(nn2C)c3ccccc3" K5N SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cc1)C(=O)NS(=O)(=O)C)NC(=O)c2cc(nn2C)c3ccccc3" # _pdbx_chem_comp_identifier.comp_id K5N _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 "2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-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 K5N "Create component" 2019-04-26 PDBE K5N "Initial release" 2019-08-07 RCSB ##