data_KX5 # _chem_comp.id KX5 _chem_comp.name "3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 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 2019-07-02 _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 432.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KX5 _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 6S69 _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 KX5 C1 C1 C 0 1 Y N N 42.762 28.171 -28.155 -0.819 3.494 0.412 C1 KX5 1 KX5 N2 N1 N 0 1 N N N 42.339 31.408 -32.572 1.692 -1.492 -0.229 N2 KX5 2 KX5 C5 C2 C 0 1 Y N N 43.974 28.081 -30.233 -1.805 1.449 -0.372 C5 KX5 3 KX5 C6 C3 C 0 1 Y N N 44.539 28.751 -31.429 -1.839 -0.033 -0.397 C6 KX5 4 KX5 C7 C4 C 0 1 N N N 47.277 28.864 -33.615 -3.440 -3.274 -0.530 C7 KX5 5 KX5 C9 C5 C 0 1 N N N 48.152 31.227 -33.691 -5.405 -4.348 0.534 C9 KX5 6 KX5 C10 C6 C 0 1 Y N N 44.944 29.787 -33.356 -1.187 -2.217 -0.396 C10 KX5 7 KX5 C11 C7 C 0 1 Y N N 43.930 29.566 -32.445 -0.683 -0.933 -0.349 C11 KX5 8 KX5 C12 C8 C 0 1 N N N 42.506 30.086 -32.643 0.735 -0.544 -0.266 C12 KX5 9 KX5 C13 C9 C 0 1 N N N 41.077 32.024 -32.182 3.103 -1.105 -0.147 C13 KX5 10 KX5 CL1 CL1 CL 0 0 N N N 41.877 29.093 -26.998 0.373 4.324 1.362 CL1 KX5 11 KX5 C15 C10 C 0 1 Y N N 41.433 32.474 -29.676 5.427 -1.964 -0.034 C15 KX5 12 KX5 C16 C11 C 0 1 Y N N 42.704 33.002 -29.904 6.158 -1.769 -1.191 C16 KX5 13 KX5 C18 C12 C 0 1 Y N N 42.837 33.774 -27.639 8.092 -1.245 0.121 C18 KX5 14 KX5 C19 C13 C 0 1 Y N N 41.574 33.270 -27.401 7.360 -1.441 1.277 C19 KX5 15 KX5 O2 O1 O 0 1 N N N 41.575 29.320 -32.898 1.042 0.632 -0.231 O2 KX5 16 KX5 N1 N2 N 0 1 Y N N 46.029 29.131 -32.904 -2.524 -2.132 -0.463 N1 KX5 17 KX5 C8 C14 C 0 1 N N N 48.387 29.821 -33.220 -4.464 -3.174 0.603 C8 KX5 18 KX5 O1 O2 O 0 1 N N N 47.305 31.530 -34.501 -5.271 -5.180 -0.331 O1 KX5 19 KX5 O O3 O 0 1 N N N 48.950 32.092 -33.133 -6.393 -4.470 1.435 O KX5 20 KX5 N N3 N 0 1 Y N N 45.819 28.521 -31.714 -2.912 -0.789 -0.461 N KX5 21 KX5 C2 C15 C 0 1 Y N N 43.114 28.749 -29.362 -0.843 2.114 0.388 C2 KX5 22 KX5 C4 C16 C 0 1 Y N N 44.413 26.803 -29.889 -2.738 2.183 -1.103 C4 KX5 23 KX5 C3 C17 C 0 1 Y N N 44.033 26.225 -28.694 -2.702 3.562 -1.077 C3 KX5 24 KX5 C C18 C 0 1 Y N N 43.207 26.915 -27.827 -1.749 4.218 -0.317 C KX5 25 KX5 CL CL2 CL 0 0 N N N 42.745 26.192 -26.329 -1.718 5.953 -0.278 CL KX5 26 KX5 C14 C19 C 0 1 N N N 40.691 31.699 -30.742 3.976 -2.362 -0.119 C14 KX5 27 KX5 C20 C20 C 0 1 Y N N 40.875 32.629 -28.413 6.028 -1.800 1.200 C20 KX5 28 KX5 C17 C21 C 0 1 Y N N 43.399 33.644 -28.891 7.491 -1.410 -1.113 C17 KX5 29 KX5 H1 H1 H 0 1 N N N 43.112 32.001 -32.796 1.447 -2.430 -0.256 H1 KX5 30 KX5 H2 H2 H 0 1 N N N 47.095 28.961 -34.696 -3.957 -3.269 -1.489 H2 KX5 31 KX5 H3 H3 H 0 1 N N N 47.599 27.837 -33.388 -2.874 -4.200 -0.427 H3 KX5 32 KX5 H4 H4 H 0 1 N N N 44.879 30.375 -34.260 -0.608 -3.128 -0.381 H4 KX5 33 KX5 H5 H5 H 0 1 N N N 41.170 33.115 -32.285 3.365 -0.500 -1.015 H5 KX5 34 KX5 H6 H6 H 0 1 N N N 40.284 31.659 -32.851 3.269 -0.528 0.762 H6 KX5 35 KX5 H7 H7 H 0 1 N N N 43.152 32.909 -30.882 5.689 -1.898 -2.155 H7 KX5 36 KX5 H8 H8 H 0 1 N N N 43.382 34.268 -26.848 9.133 -0.965 0.181 H8 KX5 37 KX5 H9 H9 H 0 1 N N N 41.128 33.375 -26.423 7.830 -1.313 2.241 H9 KX5 38 KX5 H10 H10 H 0 1 N N N 49.331 29.460 -33.655 -3.946 -3.178 1.562 H10 KX5 39 KX5 H11 H11 H 0 1 N N N 48.468 29.829 -32.123 -5.030 -2.248 0.500 H11 KX5 40 KX5 H12 H12 H 0 1 N N N 48.755 32.962 -33.462 -6.971 -5.240 1.351 H12 KX5 41 KX5 H13 H13 H 0 1 N N N 42.722 29.719 -29.630 -0.118 1.550 0.956 H13 KX5 42 KX5 H14 H14 H 0 1 N N N 45.057 26.259 -30.564 -3.485 1.672 -1.693 H14 KX5 43 KX5 H15 H15 H 0 1 N N N 44.381 25.235 -28.437 -3.424 4.131 -1.644 H15 KX5 44 KX5 H16 H16 H 0 1 N N N 39.617 31.905 -30.625 3.714 -2.967 0.749 H16 KX5 45 KX5 H17 H17 H 0 1 N N N 40.879 30.628 -30.575 3.810 -2.940 -1.028 H17 KX5 46 KX5 H18 H18 H 0 1 N N N 39.885 32.246 -28.217 5.456 -1.952 2.103 H18 KX5 47 KX5 H19 H19 H 0 1 N N N 44.384 34.044 -29.083 8.063 -1.258 -2.017 H19 KX5 48 # # 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 KX5 O1 C9 DOUB N N 1 KX5 C9 C8 SING N N 2 KX5 C9 O SING N N 3 KX5 C7 C8 SING N N 4 KX5 C7 N1 SING N N 5 KX5 C10 N1 SING Y N 6 KX5 C10 C11 DOUB Y N 7 KX5 N1 N SING Y N 8 KX5 O2 C12 DOUB N N 9 KX5 C12 N2 SING N N 10 KX5 C12 C11 SING N N 11 KX5 N2 C13 SING N N 12 KX5 C11 C6 SING Y N 13 KX5 C13 C14 SING N N 14 KX5 N C6 DOUB Y N 15 KX5 C6 C5 SING N N 16 KX5 C14 C15 SING N N 17 KX5 C5 C4 DOUB Y N 18 KX5 C5 C2 SING Y N 19 KX5 C16 C15 DOUB Y N 20 KX5 C16 C17 SING Y N 21 KX5 C4 C3 SING Y N 22 KX5 C15 C20 SING Y N 23 KX5 C2 C1 DOUB Y N 24 KX5 C17 C18 DOUB Y N 25 KX5 C3 C DOUB Y N 26 KX5 C20 C19 DOUB Y N 27 KX5 C1 C SING Y N 28 KX5 C1 CL1 SING N N 29 KX5 C CL SING N N 30 KX5 C18 C19 SING Y N 31 KX5 N2 H1 SING N N 32 KX5 C7 H2 SING N N 33 KX5 C7 H3 SING N N 34 KX5 C10 H4 SING N N 35 KX5 C13 H5 SING N N 36 KX5 C13 H6 SING N N 37 KX5 C16 H7 SING N N 38 KX5 C18 H8 SING N N 39 KX5 C19 H9 SING N N 40 KX5 C8 H10 SING N N 41 KX5 C8 H11 SING N N 42 KX5 O H12 SING N N 43 KX5 C2 H13 SING N N 44 KX5 C4 H14 SING N N 45 KX5 C3 H15 SING N N 46 KX5 C14 H16 SING N N 47 KX5 C14 H17 SING N N 48 KX5 C20 H18 SING N N 49 KX5 C17 H19 SING N N 50 # # 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 KX5 InChI InChI 1.03 "InChI=1S/C21H19Cl2N3O3/c22-17-7-6-15(12-18(17)23)20-16(13-26(25-20)11-9-19(27)28)21(29)24-10-8-14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,24,29)(H,27,28)" KX5 InChIKey InChI 1.03 WJCVJAAKDIWERJ-UHFFFAOYSA-N KX5 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCn1cc(C(=O)NCCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3" KX5 SMILES CACTVS 3.385 "OC(=O)CCn1cc(C(=O)NCCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3" KX5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCC(=O)O" KX5 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCC(=O)O" # _pdbx_chem_comp_identifier.comp_id KX5 _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-(2-phenylethylcarbamoyl)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 KX5 "Create component" 2019-07-02 PDBE KX5 "Initial release" 2020-07-22 RCSB ##