data_KWY # _chem_comp.id KWY _chem_comp.name "4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-22 _chem_comp.pdbx_modified_date 2019-05-17 _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 395.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KWY _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 6NPT _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 KWY C1 C1 C 0 1 N N N -19.035 -19.460 -12.381 7.106 1.476 1.297 C1 KWY 1 KWY C2 C2 C 0 1 N N N -18.373 -20.082 -13.623 6.585 0.777 0.040 C2 KWY 2 KWY C3 C3 C 0 1 N N N -19.385 -20.008 -14.792 7.118 1.497 -1.201 C3 KWY 3 KWY C4 C4 C 0 1 N N N -17.116 -19.293 -14.006 7.061 -0.677 0.030 C4 KWY 4 KWY C5 C5 C 0 1 Y N N -17.953 -21.490 -13.258 5.078 0.813 0.033 C5 KWY 5 KWY C6 C6 C 0 1 Y N N -17.139 -21.667 -12.148 4.418 2.029 0.040 C6 KWY 6 KWY C7 C7 C 0 1 Y N N -16.718 -22.917 -11.759 3.039 2.069 0.034 C7 KWY 7 KWY C8 C8 C 0 1 Y N N -17.096 -24.018 -12.515 2.310 0.879 0.021 C8 KWY 8 KWY C11 C9 C 0 1 N N N -16.718 -25.377 -12.128 0.832 0.914 0.014 C11 KWY 9 KWY N13 N1 N 0 1 N N N -16.663 -26.321 -13.081 0.131 -0.236 0.001 N13 KWY 10 KWY C15 C10 C 0 1 Y N N -15.335 -28.247 -12.289 -2.038 0.913 0.000 C15 KWY 11 KWY C16 C11 C 0 1 Y N N -15.636 -29.619 -12.207 -3.384 0.501 -0.010 C16 KWY 12 KWY C19 C12 C 0 1 Y N N -18.644 -28.375 -13.568 -1.695 -2.627 -0.027 C19 KWY 13 KWY C21 C13 C 0 1 Y N N -20.065 -27.193 -15.120 -0.155 -4.333 -0.711 C21 KWY 14 KWY C23 C14 C 0 1 Y N N -21.000 -28.820 -13.629 -2.051 -4.902 0.639 C23 KWY 15 KWY C24 C15 C 0 1 Y N N -19.750 -29.070 -13.089 -2.445 -3.579 0.650 C24 KWY 16 KWY C27 C16 C 0 1 Y N N -12.888 -31.436 -10.415 -5.502 3.608 -0.022 C27 KWY 17 KWY C30 C17 C 0 1 Y N N -15.021 -32.013 -12.077 -5.852 0.857 -0.025 C30 KWY 18 KWY C9 C18 C 0 1 Y N N -17.933 -23.848 -13.622 2.982 -0.344 0.013 C9 KWY 19 KWY C10 C19 C 0 1 Y N N -18.336 -22.599 -13.995 4.361 -0.370 0.014 C10 KWY 20 KWY O12 O1 O 0 1 N N N -16.522 -25.638 -10.962 0.250 1.981 0.020 O12 KWY 21 KWY C14 C20 C 0 1 Y N N -16.424 -27.652 -12.808 -1.262 -0.203 -0.005 C14 KWY 22 KWY N17 N2 N 0 1 Y N N -16.853 -29.825 -12.639 -3.412 -0.815 -0.016 N17 KWY 23 KWY N18 N3 N 0 1 Y N N -17.373 -28.605 -13.035 -2.092 -1.283 -0.018 N18 KWY 24 KWY C20 C21 C 0 1 Y N N -18.818 -27.443 -14.588 -0.547 -3.008 -0.709 C20 KWY 25 KWY C22 C22 C 0 1 Y N N -21.157 -27.885 -14.640 -0.904 -5.278 -0.036 C22 KWY 26 KWY C25 C23 C 0 1 Y N N -14.758 -30.692 -11.707 -4.568 1.396 -0.014 C25 KWY 27 KWY C26 C24 C 0 1 Y N N -13.683 -30.405 -10.869 -4.398 2.780 -0.013 C26 KWY 28 KWY C28 C25 C 0 1 Y N N -13.150 -32.743 -10.783 -6.775 3.067 -0.027 C28 KWY 29 KWY C29 C26 C 0 1 Y N N -14.215 -33.032 -11.614 -6.949 1.695 -0.028 C29 KWY 30 KWY H1 H1 H 0 1 N N N -18.335 -19.500 -11.533 6.726 0.963 2.181 H1 KWY 31 KWY H2 H2 H 0 1 N N N -19.297 -18.413 -12.591 8.196 1.450 1.302 H2 KWY 32 KWY H3 H3 H 0 1 N N N -19.946 -20.023 -12.131 6.767 2.512 1.304 H3 KWY 33 KWY H4 H4 H 0 1 N N N -20.292 -20.571 -14.528 6.779 2.533 -1.194 H4 KWY 34 KWY H5 H5 H 0 1 N N N -19.648 -18.957 -14.983 8.208 1.471 -1.196 H5 KWY 35 KWY H6 H6 H 0 1 N N N -18.933 -20.443 -15.696 6.747 0.999 -2.097 H6 KWY 36 KWY H7 H7 H 0 1 N N N -16.389 -19.338 -13.182 6.689 -1.174 -0.866 H7 KWY 37 KWY H8 H8 H 0 1 N N N -16.671 -19.730 -14.912 8.150 -0.703 0.035 H8 KWY 38 KWY H9 H9 H 0 1 N N N -17.386 -18.244 -14.199 6.681 -1.189 0.914 H9 KWY 39 KWY H10 H10 H 0 1 N N N -16.829 -20.804 -11.577 4.984 2.949 0.050 H10 KWY 40 KWY H11 H11 H 0 1 N N N -16.103 -23.040 -10.880 2.526 3.019 0.040 H11 KWY 41 KWY H12 H12 H 0 1 N N N -16.802 -26.047 -14.033 0.596 -1.088 -0.004 H12 KWY 42 KWY H13 H13 H 0 1 N N N -14.413 -27.767 -11.994 -1.685 1.933 0.006 H13 KWY 43 KWY H14 H14 H 0 1 N N N -20.186 -26.462 -15.906 0.740 -4.629 -1.238 H14 KWY 44 KWY H15 H15 H 0 1 N N N -21.860 -29.358 -13.259 -2.634 -5.643 1.166 H15 KWY 45 KWY H16 H16 H 0 1 N N N -19.634 -29.800 -12.301 -3.336 -3.284 1.185 H16 KWY 46 KWY H17 H17 H 0 1 N N N -12.052 -31.221 -9.766 -5.372 4.680 -0.021 H17 KWY 47 KWY H18 H18 H 0 1 N N N -15.855 -32.236 -12.725 -5.989 -0.214 -0.026 H18 KWY 48 KWY H19 H19 H 0 1 N N N -18.262 -24.709 -14.184 2.424 -1.269 0.003 H19 KWY 49 KWY H20 H20 H 0 1 N N N -18.957 -22.474 -14.870 4.883 -1.316 0.008 H20 KWY 50 KWY H21 H21 H 0 1 N N N -17.961 -26.907 -14.969 0.039 -2.270 -1.237 H21 KWY 51 KWY H22 H22 H 0 1 N N N -22.137 -27.698 -15.053 -0.596 -6.313 -0.040 H22 KWY 52 KWY H23 H23 H 0 1 N N N -13.474 -29.386 -10.578 -3.404 3.203 -0.005 H23 KWY 53 KWY H24 H24 H 0 1 N N N -12.520 -33.541 -10.419 -7.636 3.718 -0.030 H24 KWY 54 KWY H25 H25 H 0 1 N N N -14.416 -34.054 -11.901 -7.946 1.278 -0.037 H25 KWY 55 # # 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 KWY C21 C22 DOUB Y N 1 KWY C21 C20 SING Y N 2 KWY C3 C2 SING N N 3 KWY C22 C23 SING Y N 4 KWY C20 C19 DOUB Y N 5 KWY C4 C2 SING N N 6 KWY C10 C9 DOUB Y N 7 KWY C10 C5 SING Y N 8 KWY C23 C24 DOUB Y N 9 KWY C2 C5 SING N N 10 KWY C2 C1 SING N N 11 KWY C9 C8 SING Y N 12 KWY C19 C24 SING Y N 13 KWY C19 N18 SING N N 14 KWY C5 C6 DOUB Y N 15 KWY N13 C14 SING N N 16 KWY N13 C11 SING N N 17 KWY N18 C14 SING Y N 18 KWY N18 N17 SING Y N 19 KWY C14 C15 DOUB Y N 20 KWY N17 C16 DOUB Y N 21 KWY C8 C11 SING N N 22 KWY C8 C7 DOUB Y N 23 KWY C15 C16 SING Y N 24 KWY C16 C25 SING N N 25 KWY C6 C7 SING Y N 26 KWY C11 O12 DOUB N N 27 KWY C30 C25 DOUB Y N 28 KWY C30 C29 SING Y N 29 KWY C25 C26 SING Y N 30 KWY C29 C28 DOUB Y N 31 KWY C26 C27 DOUB Y N 32 KWY C28 C27 SING Y N 33 KWY C1 H1 SING N N 34 KWY C1 H2 SING N N 35 KWY C1 H3 SING N N 36 KWY C3 H4 SING N N 37 KWY C3 H5 SING N N 38 KWY C3 H6 SING N N 39 KWY C4 H7 SING N N 40 KWY C4 H8 SING N N 41 KWY C4 H9 SING N N 42 KWY C6 H10 SING N N 43 KWY C7 H11 SING N N 44 KWY N13 H12 SING N N 45 KWY C15 H13 SING N N 46 KWY C21 H14 SING N N 47 KWY C23 H15 SING N N 48 KWY C24 H16 SING N N 49 KWY C27 H17 SING N N 50 KWY C30 H18 SING N N 51 KWY C9 H19 SING N N 52 KWY C10 H20 SING N N 53 KWY C20 H21 SING N N 54 KWY C22 H22 SING N N 55 KWY C26 H23 SING N N 56 KWY C28 H24 SING N N 57 KWY C29 H25 SING N N 58 # # 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 KWY SMILES ACDLabs 12.01 "CC(c4ccc(C(=O)Nc3cc(c1ccccc1)nn3c2ccccc2)cc4)(C)C" KWY InChI InChI 1.03 "InChI=1S/C26H25N3O/c1-26(2,3)21-16-14-20(15-17-21)25(30)27-24-18-23(19-10-6-4-7-11-19)28-29(24)22-12-8-5-9-13-22/h4-18H,1-3H3,(H,27,30)" KWY InChIKey InChI 1.03 GTSXKUJFTQTICP-UHFFFAOYSA-N KWY SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1ccc(cc1)C(=O)Nc2cc(nn2c3ccccc3)c4ccccc4" KWY SMILES CACTVS 3.385 "CC(C)(C)c1ccc(cc1)C(=O)Nc2cc(nn2c3ccccc3)c4ccccc4" KWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)C(=O)Nc2cc(nn2c3ccccc3)c4ccccc4" KWY SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)C(=O)Nc2cc(nn2c3ccccc3)c4ccccc4" # # 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 KWY "SYSTEMATIC NAME" ACDLabs 12.01 "4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide" KWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-~{tert}-butyl-~{N}-(2,5-diphenylpyrazol-3-yl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KWY "Create component" 2019-01-22 RCSB KWY "Initial release" 2019-05-22 RCSB ##