data_KXE # _chem_comp.id KXE _chem_comp.name "3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 Cl2 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-03 _chem_comp.pdbx_modified_date 2020-07-17 _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 418.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KXE _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 6S64 _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 KXE C1 C1 C 0 1 N N N 42.307 32.728 -31.804 -2.428 2.795 0.071 C1 KXE 1 KXE N2 N1 N 0 1 Y N N 46.224 28.341 -31.799 0.666 -2.366 0.470 N2 KXE 2 KXE C3 C2 C 0 1 Y N N 43.392 33.416 -29.630 -4.634 3.135 1.206 C3 KXE 3 KXE C4 C3 C 0 1 Y N N 43.338 33.655 -28.263 -6.006 3.299 1.168 C4 KXE 4 KXE C5 C4 C 0 1 Y N N 42.196 33.343 -27.547 -6.669 3.297 -0.045 C5 KXE 5 KXE C6 C5 C 0 1 Y N N 41.110 32.791 -28.201 -5.960 3.131 -1.220 C6 KXE 6 KXE C12 C6 C 0 1 N N N 48.612 30.380 -35.384 -1.300 -6.248 -0.498 C12 KXE 7 KXE C13 C7 C 0 1 Y N N 44.984 28.716 -31.494 0.833 -1.066 0.388 C13 KXE 8 KXE C14 C8 C 0 1 Y N N 44.348 28.101 -30.301 2.126 -0.341 0.365 C14 KXE 9 KXE C15 C9 C 0 1 Y N N 44.644 26.788 -29.936 3.205 -0.813 1.110 C15 KXE 10 KXE C16 C10 C 0 1 Y N N 44.153 26.259 -28.756 4.407 -0.136 1.087 C16 KXE 11 KXE C17 C11 C 0 1 Y N N 43.370 27.038 -27.921 4.543 1.011 0.325 C17 KXE 12 KXE C18 C12 C 0 1 Y N N 43.092 28.338 -28.259 3.474 1.485 -0.419 C18 KXE 13 KXE CL1 CL1 CL 0 0 N N N 42.314 29.376 -27.117 3.652 2.925 -1.372 CL1 KXE 14 KXE CL CL2 CL 0 0 N N N 42.730 26.367 -26.463 6.058 1.859 0.300 CL KXE 15 KXE C19 C13 C 0 1 Y N N 43.542 28.864 -29.458 2.269 0.811 -0.406 C19 KXE 16 KXE N1 N2 N 0 1 Y N N 46.577 29.125 -32.846 -0.701 -2.653 0.462 N1 KXE 17 KXE C10 C14 C 0 1 N N N 47.946 29.039 -33.349 -1.282 -3.996 0.539 C10 KXE 18 KXE C11 C15 C 0 1 N N N 48.009 29.109 -34.864 -0.702 -4.867 -0.577 C11 KXE 19 KXE O2 O1 O 0 1 N N N 48.470 31.454 -34.819 -0.936 -7.189 -1.384 O2 KXE 20 KXE O1 O2 O 0 1 N N N 49.291 30.212 -36.514 -2.106 -6.509 0.363 O1 KXE 21 KXE C9 C16 C 0 1 Y N N 45.599 29.964 -33.237 -1.402 -1.513 0.374 C9 KXE 22 KXE C8 C17 C 0 1 Y N N 44.531 29.755 -32.390 -0.504 -0.467 0.323 C8 KXE 23 KXE C C18 C 0 1 N N N 43.253 30.565 -32.479 -0.824 0.968 0.222 C KXE 24 KXE O O3 O 0 1 N N N 42.174 30.017 -32.712 0.072 1.790 0.186 O KXE 25 KXE N N3 N 0 1 N N N 43.381 31.887 -32.315 -2.110 1.369 0.171 N KXE 26 KXE C2 C19 C 0 1 Y N N 42.302 32.872 -30.301 -3.924 2.974 0.030 C2 KXE 27 KXE C7 C20 C 0 1 Y N N 41.166 32.547 -29.565 -4.588 2.967 -1.182 C7 KXE 28 KXE H1 H1 H 0 1 N N N 42.411 33.729 -32.247 -2.023 3.319 0.937 H1 KXE 29 KXE H2 H2 H 0 1 N N N 41.347 32.289 -32.113 -1.988 3.203 -0.839 H2 KXE 30 KXE H3 H3 H 0 1 N N N 44.291 33.655 -30.178 -4.115 3.136 2.153 H3 KXE 31 KXE H4 H4 H 0 1 N N N 44.190 34.086 -27.758 -6.560 3.428 2.086 H4 KXE 32 KXE H5 H5 H 0 1 N N N 42.153 33.529 -26.484 -7.741 3.425 -0.074 H5 KXE 33 KXE H6 H6 H 0 1 N N N 40.215 32.549 -27.647 -6.478 3.129 -2.168 H6 KXE 34 KXE H7 H7 H 0 1 N N N 45.262 26.179 -30.580 3.100 -1.708 1.706 H7 KXE 35 KXE H8 H8 H 0 1 N N N 44.380 25.238 -28.486 5.244 -0.502 1.664 H8 KXE 36 KXE H9 H9 H 0 1 N N N 43.267 29.869 -29.741 1.437 1.179 -0.989 H9 KXE 37 KXE H10 H10 H 0 1 N N N 48.384 28.085 -33.021 -1.045 -4.439 1.506 H10 KXE 38 KXE H11 H11 H 0 1 N N N 48.529 29.873 -32.932 -2.364 -3.931 0.424 H11 KXE 39 KXE H12 H12 H 0 1 N N N 46.986 29.023 -35.259 0.380 -4.932 -0.463 H12 KXE 40 KXE H13 H13 H 0 1 N N N 48.614 28.264 -35.226 -0.939 -4.424 -1.544 H13 KXE 41 KXE H14 H14 H 0 1 N N N 48.916 32.133 -35.312 -1.346 -8.060 -1.293 H14 KXE 42 KXE H15 H15 H 0 1 N N N 45.643 30.666 -34.057 -2.478 -1.428 0.347 H15 KXE 43 KXE H16 H16 H 0 1 N N N 44.252 32.316 -32.554 -2.824 0.713 0.200 H16 KXE 44 KXE H17 H17 H 0 1 N N N 40.318 32.099 -30.062 -4.035 2.833 -2.100 H17 KXE 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 KXE O1 C12 DOUB N N 1 KXE C12 C11 SING N N 2 KXE C12 O2 SING N N 3 KXE C11 C10 SING N N 4 KXE C10 N1 SING N N 5 KXE C9 N1 SING Y N 6 KXE C9 C8 DOUB Y N 7 KXE N1 N2 SING Y N 8 KXE O C DOUB N N 9 KXE C C8 SING N N 10 KXE C N SING N N 11 KXE C8 C13 SING Y N 12 KXE N C1 SING N N 13 KXE C1 C2 SING N N 14 KXE N2 C13 DOUB Y N 15 KXE C13 C14 SING N N 16 KXE C14 C15 DOUB Y N 17 KXE C14 C19 SING Y N 18 KXE C2 C3 DOUB Y N 19 KXE C2 C7 SING Y N 20 KXE C15 C16 SING Y N 21 KXE C3 C4 SING Y N 22 KXE C7 C6 DOUB Y N 23 KXE C19 C18 DOUB Y N 24 KXE C16 C17 DOUB Y N 25 KXE C4 C5 DOUB Y N 26 KXE C18 C17 SING Y N 27 KXE C18 CL1 SING N N 28 KXE C6 C5 SING Y N 29 KXE C17 CL SING N N 30 KXE C1 H1 SING N N 31 KXE C1 H2 SING N N 32 KXE C3 H3 SING N N 33 KXE C4 H4 SING N N 34 KXE C5 H5 SING N N 35 KXE C6 H6 SING N N 36 KXE C15 H7 SING N N 37 KXE C16 H8 SING N N 38 KXE C19 H9 SING N N 39 KXE C10 H10 SING N N 40 KXE C10 H11 SING N N 41 KXE C11 H12 SING N N 42 KXE C11 H13 SING N N 43 KXE O2 H14 SING N N 44 KXE C9 H15 SING N N 45 KXE N H16 SING N N 46 KXE C7 H17 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 KXE InChI InChI 1.03 "InChI=1S/C20H17Cl2N3O3/c21-16-7-6-14(10-17(16)22)19-15(12-25(24-19)9-8-18(26)27)20(28)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,23,28)(H,26,27)" KXE InChIKey InChI 1.03 CUCOXONJQDYURW-UHFFFAOYSA-N KXE SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3" KXE SMILES CACTVS 3.385 "OC(=O)CCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3" KXE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCC(=O)O" KXE SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCC(=O)O" # _pdbx_chem_comp_identifier.comp_id KXE _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 "3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic 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 KXE "Create component" 2019-07-03 PDBE KXE "Initial release" 2020-07-22 RCSB ##