data_K58 # _chem_comp.id K58 _chem_comp.name "4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N3 O3" _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 349.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K58 _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 6RJ3 _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 K58 C5 C1 C 0 1 Y N N 19.510 -12.557 4.932 -3.559 0.092 0.152 C5 K58 1 K58 C6 C2 C 0 1 N N N 22.024 -11.457 2.498 -0.493 2.080 -0.003 C6 K58 2 K58 C7 C3 C 0 1 Y N N 18.670 -12.554 6.148 -4.409 -1.120 0.040 C7 K58 3 K58 C10 C4 C 0 1 N N N 20.645 -14.178 2.000 -3.075 3.540 0.862 C10 K58 4 K58 C13 C5 C 0 1 Y N N 16.889 -13.501 7.452 -6.554 -2.179 0.226 C13 K58 5 K58 C15 C6 C 0 1 Y N N 17.097 -12.562 8.447 -5.993 -3.380 -0.169 C15 K58 6 K58 C17 C7 C 0 1 Y N N 23.230 -8.849 1.326 2.951 0.894 -0.310 C17 K58 7 K58 C20 C8 C 0 1 Y N N 22.956 -7.878 -0.874 3.762 -1.350 -0.506 C20 K58 8 K58 C21 C9 C 0 1 Y N N 22.087 -6.910 -0.343 4.939 -0.979 0.147 C21 K58 9 K58 C22 C10 C 0 1 Y N N 21.794 -6.933 1.030 5.107 0.341 0.573 C22 K58 10 K58 C24 C11 C 0 1 N N N 21.499 -5.853 -1.194 5.999 -1.978 0.391 C24 K58 11 K58 C14 C12 C 0 1 Y N N 18.096 -11.601 8.298 -4.644 -3.454 -0.466 C14 K58 12 K58 C11 C13 C 0 1 Y N N 17.665 -13.528 6.308 -5.769 -1.049 0.331 C11 K58 13 K58 C12 C14 C 0 1 Y N N 18.865 -11.592 7.150 -3.850 -2.331 -0.363 C12 K58 14 K58 C19 C15 C 0 1 Y N N 23.512 -8.835 -0.038 2.776 -0.412 -0.730 C19 K58 15 K58 C23 C16 C 0 1 Y N N 22.368 -7.884 1.854 4.115 1.270 0.338 C23 K58 16 K58 C3 C17 C 0 1 Y N N 20.486 -11.611 4.561 -2.178 0.167 -0.111 C3 K58 17 K58 C1 C18 C 0 1 Y N N 20.996 -12.074 3.351 -1.832 1.483 0.128 C1 K58 18 K58 C18 C19 C 0 1 N N N 24.951 -9.284 3.119 1.961 2.401 -2.013 C18 K58 19 K58 C16 C20 C 0 1 N N R 23.886 -9.906 2.209 1.872 1.915 -0.565 C16 K58 20 K58 N4 N1 N 0 1 Y N N 19.518 -13.518 4.040 -3.961 1.294 0.508 N4 K58 21 K58 N2 N2 N 0 1 Y N N 20.365 -13.264 3.110 -2.979 2.122 0.510 N2 K58 22 K58 N9 N3 N 0 1 N N N 22.889 -10.573 3.051 0.560 1.306 -0.334 N9 K58 23 K58 O26 O1 O 0 1 N N N 21.017 -4.746 -0.594 7.134 -1.616 1.021 O26 K58 24 K58 O25 O2 O 0 1 N N N 21.483 -5.956 -2.410 5.849 -3.126 0.023 O25 K58 25 K58 O8 O3 O 0 1 N N N 22.068 -11.707 1.290 -0.337 3.271 0.188 O8 K58 26 K58 H1 H1 H 0 1 N N N 20.026 -15.081 2.103 -3.225 4.130 -0.043 H1 K58 27 K58 H2 H2 H 0 1 N N N 20.411 -13.680 1.047 -3.917 3.691 1.538 H2 K58 28 K58 H3 H3 H 0 1 N N N 21.708 -14.459 2.016 -2.154 3.856 1.352 H3 K58 29 K58 H4 H4 H 0 1 N N N 16.102 -14.230 7.572 -7.608 -2.126 0.457 H4 K58 30 K58 H5 H5 H 0 1 N N N 16.486 -12.574 9.338 -6.611 -4.263 -0.246 H5 K58 31 K58 H6 H6 H 0 1 N N N 23.190 -7.877 -1.928 3.626 -2.369 -0.838 H6 K58 32 K58 H7 H7 H 0 1 N N N 21.115 -6.203 1.446 6.015 0.635 1.079 H7 K58 33 K58 H8 H8 H 0 1 N N N 18.267 -10.869 9.074 -4.211 -4.395 -0.773 H8 K58 34 K58 H9 H9 H 0 1 N N N 17.504 -14.282 5.551 -6.208 -0.112 0.640 H9 K58 35 K58 H10 H10 H 0 1 N N N 19.625 -10.835 7.023 -2.797 -2.390 -0.595 H10 K58 36 K58 H11 H11 H 0 1 N N N 24.174 -9.581 -0.451 1.865 -0.698 -1.235 H11 K58 37 K58 H12 H12 H 0 1 N N N 22.149 -7.881 2.912 4.247 2.292 0.659 H12 K58 38 K58 H13 H13 H 0 1 N N N 20.776 -10.720 5.098 -1.528 -0.634 -0.429 H13 K58 39 K58 H14 H14 H 0 1 N N N 25.405 -10.068 3.742 2.937 2.854 -2.184 H14 K58 40 K58 H15 H15 H 0 1 N N N 25.729 -8.810 2.502 1.829 1.556 -2.688 H15 K58 41 K58 H16 H16 H 0 1 N N N 24.484 -8.527 3.766 1.181 3.140 -2.197 H16 K58 42 K58 H17 H17 H 0 1 N N N 24.373 -10.650 1.561 2.004 2.760 0.111 H17 K58 43 K58 H18 H18 H 0 1 N N N 22.847 -10.376 4.031 0.449 0.346 -0.419 H18 K58 44 K58 H19 H19 H 0 1 N N N 20.701 -4.140 -1.254 7.799 -2.305 1.158 H19 K58 45 # # 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 K58 O25 C24 DOUB N N 1 K58 C24 O26 SING N N 2 K58 C24 C21 SING N N 3 K58 C20 C21 DOUB Y N 4 K58 C20 C19 SING Y N 5 K58 C21 C22 SING Y N 6 K58 C19 C17 DOUB Y N 7 K58 C22 C23 DOUB Y N 8 K58 O8 C6 DOUB N N 9 K58 C17 C23 SING Y N 10 K58 C17 C16 SING N N 11 K58 C10 N2 SING N N 12 K58 C16 N9 SING N N 13 K58 C16 C18 SING N N 14 K58 C6 N9 SING N N 15 K58 C6 C1 SING N N 16 K58 N2 C1 SING Y N 17 K58 N2 N4 SING Y N 18 K58 C1 C3 DOUB Y N 19 K58 N4 C5 DOUB Y N 20 K58 C3 C5 SING Y N 21 K58 C5 C7 SING N N 22 K58 C7 C11 DOUB Y N 23 K58 C7 C12 SING Y N 24 K58 C11 C13 SING Y N 25 K58 C12 C14 DOUB Y N 26 K58 C13 C15 DOUB Y N 27 K58 C14 C15 SING Y N 28 K58 C10 H1 SING N N 29 K58 C10 H2 SING N N 30 K58 C10 H3 SING N N 31 K58 C13 H4 SING N N 32 K58 C15 H5 SING N N 33 K58 C20 H6 SING N N 34 K58 C22 H7 SING N N 35 K58 C14 H8 SING N N 36 K58 C11 H9 SING N N 37 K58 C12 H10 SING N N 38 K58 C19 H11 SING N N 39 K58 C23 H12 SING N N 40 K58 C3 H13 SING N N 41 K58 C18 H14 SING N N 42 K58 C18 H15 SING N N 43 K58 C18 H16 SING N N 44 K58 C16 H17 SING N N 45 K58 N9 H18 SING N N 46 K58 O26 H19 SING N N 47 # # 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 K58 InChI InChI 1.03 "InChI=1S/C20H19N3O3/c1-13(14-8-10-16(11-9-14)20(25)26)21-19(24)18-12-17(22-23(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,24)(H,25,26)/t13-/m1/s1" K58 InChIKey InChI 1.03 ONVWOXXFKHGWTI-CYBMUJFWSA-N K58 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(O)=O" K58 SMILES CACTVS 3.385 "C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(O)=O" K58 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccc(cc1)C(=O)O)NC(=O)c2cc(nn2C)c3ccccc3" K58 SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cc1)C(=O)O)NC(=O)c2cc(nn2C)c3ccccc3" # _pdbx_chem_comp_identifier.comp_id K58 _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-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K58 "Create component" 2019-04-26 PDBE K58 "Initial release" 2019-08-07 RCSB ##