data_KX8 # _chem_comp.id KX8 _chem_comp.name "4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic 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 KX8 _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 6S60 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KX8 C1 C1 C 0 1 N N N 43.175 32.580 -31.962 -3.392 -1.972 -0.499 C1 KX8 1 KX8 C2 C2 C 0 1 Y N N 43.039 32.645 -30.459 -3.843 -3.403 -0.358 C2 KX8 2 KX8 C3 C3 C 0 1 Y N N 44.088 33.123 -29.675 -3.727 -4.272 -1.427 C3 KX8 3 KX8 C4 C4 C 0 1 Y N N 43.889 33.430 -28.332 -4.141 -5.585 -1.298 C4 KX8 4 KX8 C5 C5 C 0 1 Y N N 42.648 33.231 -27.748 -4.671 -6.028 -0.101 C5 KX8 5 KX8 C6 C6 C 0 1 Y N N 41.609 32.709 -28.507 -4.787 -5.159 0.968 C6 KX8 6 KX8 C7 C7 C 0 1 Y N N 41.807 32.410 -29.850 -4.368 -3.848 0.841 C7 KX8 7 KX8 C8 C8 C 0 1 Y N N 45.503 29.623 -32.352 0.062 -0.566 0.207 C8 KX8 8 KX8 C9 C9 C 0 1 Y N N 46.583 29.791 -33.207 0.913 -1.604 0.524 C9 KX8 9 KX8 C11 C10 C 0 1 N N N 49.521 29.832 -34.031 4.457 -1.513 0.241 C11 KX8 10 KX8 C12 C11 C 0 1 N N N 50.224 30.719 -33.011 5.696 -2.316 0.642 C12 KX8 11 KX8 C15 C12 C 0 1 Y N N 45.196 27.980 -30.282 0.373 2.046 0.069 C15 KX8 12 KX8 C17 C13 C 0 1 Y N N 44.743 26.140 -28.779 0.707 4.224 -0.885 C17 KX8 13 KX8 C18 C14 C 0 1 Y N N 43.944 26.976 -27.998 -0.517 4.630 -0.382 C18 KX8 14 KX8 C19 C15 C 0 1 Y N N 43.776 28.285 -28.353 -1.298 3.748 0.347 C19 KX8 15 KX8 C20 C16 C 0 1 Y N N 44.379 28.792 -29.490 -0.859 2.459 0.574 C20 KX8 16 KX8 CL1 CL1 CL 0 0 N N N 42.888 29.338 -27.303 -2.832 4.264 0.975 CL1 KX8 17 KX8 CL CL2 CL 0 0 N N N 43.152 26.383 -26.574 -1.074 6.249 -0.665 CL KX8 18 KX8 C16 C17 C 0 1 Y N N 45.361 26.640 -29.918 1.155 2.938 -0.663 C16 KX8 19 KX8 C14 C18 C 0 1 Y N N 45.917 28.580 -31.449 0.853 0.664 0.315 C14 KX8 20 KX8 N2 N1 N 0 1 Y N N 47.149 28.160 -31.754 2.066 0.310 0.671 N2 KX8 21 KX8 N1 N2 N 0 1 Y N N 47.531 28.914 -32.816 2.116 -1.080 0.803 N1 KX8 22 KX8 C10 C19 C 0 1 N N N 48.846 28.657 -33.392 3.303 -1.849 1.187 C10 KX8 23 KX8 C13 C20 C 0 1 N N N 49.955 32.186 -33.211 6.833 -1.984 -0.290 C13 KX8 24 KX8 O2 O1 O 0 1 N N N 48.832 32.665 -33.223 8.028 -2.574 -0.128 O2 KX8 25 KX8 O1 O2 O 0 1 N N N 51.040 32.897 -33.388 6.669 -1.188 -1.184 O1 KX8 26 KX8 C C21 C 0 1 N N N 44.169 30.388 -32.392 -1.357 -0.672 -0.171 C KX8 27 KX8 O O3 O 0 1 N N N 43.088 29.785 -32.307 -1.968 0.318 -0.526 O KX8 28 KX8 N N3 N 0 1 N N N 44.245 31.721 -32.454 -1.980 -1.866 -0.123 N KX8 29 KX8 H1 H1 H 0 1 N N N 43.361 33.600 -32.331 -3.518 -1.651 -1.533 H1 KX8 30 KX8 H2 H2 H 0 1 N N N 42.225 32.209 -32.373 -3.990 -1.337 0.154 H2 KX8 31 KX8 H3 H3 H 0 1 N N N 45.066 33.257 -30.114 -3.313 -3.926 -2.362 H3 KX8 32 KX8 H4 H4 H 0 1 N N N 44.704 33.824 -27.743 -4.051 -6.264 -2.133 H4 KX8 33 KX8 H5 H5 H 0 1 N N N 42.490 33.480 -26.709 -4.995 -7.054 -0.000 H5 KX8 34 KX8 H6 H6 H 0 1 N N N 40.645 32.535 -28.053 -5.201 -5.505 1.903 H6 KX8 35 KX8 H7 H7 H 0 1 N N N 40.997 31.991 -30.428 -4.455 -3.170 1.677 H7 KX8 36 KX8 H8 H8 H 0 1 N N N 46.652 30.490 -34.028 0.656 -2.653 0.544 H8 KX8 37 KX8 H9 H9 H 0 1 N N N 50.265 29.463 -34.752 4.679 -0.447 0.303 H9 KX8 38 KX8 H10 H10 H 0 1 N N N 48.764 30.431 -34.559 4.175 -1.766 -0.781 H10 KX8 39 KX8 H11 H11 H 0 1 N N N 49.880 30.435 -32.006 5.978 -2.062 1.664 H11 KX8 40 KX8 H12 H12 H 0 1 N N N 51.308 30.549 -33.089 5.474 -3.381 0.580 H12 KX8 41 KX8 H13 H13 H 0 1 N N N 44.881 25.106 -28.498 1.313 4.915 -1.452 H13 KX8 42 KX8 H14 H14 H 0 1 N N N 44.217 29.823 -29.768 -1.469 1.771 1.141 H14 KX8 43 KX8 H15 H15 H 0 1 N N N 45.973 25.990 -30.526 2.111 2.622 -1.056 H15 KX8 44 KX8 H16 H16 H 0 1 N N N 48.732 27.876 -34.158 3.081 -2.915 1.125 H16 KX8 45 KX8 H17 H17 H 0 1 N N N 49.500 28.289 -32.588 3.585 -1.596 2.209 H17 KX8 46 KX8 H18 H18 H 0 1 N N N 48.888 33.601 -33.377 8.726 -2.330 -0.750 H18 KX8 47 KX8 H19 H19 H 0 1 N N N 45.061 32.142 -32.850 -1.493 -2.656 0.161 H19 KX8 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 KX8 C11 C10 SING N N 1 KX8 C11 C12 SING N N 2 KX8 C10 N1 SING N N 3 KX8 O1 C13 DOUB N N 4 KX8 O2 C13 SING N N 5 KX8 C13 C12 SING N N 6 KX8 C9 N1 SING Y N 7 KX8 C9 C8 DOUB Y N 8 KX8 N1 N2 SING Y N 9 KX8 N C SING N N 10 KX8 N C1 SING N N 11 KX8 C C8 SING N N 12 KX8 C O DOUB N N 13 KX8 C8 C14 SING Y N 14 KX8 C1 C2 SING N N 15 KX8 N2 C14 DOUB Y N 16 KX8 C14 C15 SING N N 17 KX8 C2 C7 DOUB Y N 18 KX8 C2 C3 SING Y N 19 KX8 C15 C16 DOUB Y N 20 KX8 C15 C20 SING Y N 21 KX8 C16 C17 SING Y N 22 KX8 C7 C6 SING Y N 23 KX8 C3 C4 DOUB Y N 24 KX8 C20 C19 DOUB Y N 25 KX8 C17 C18 DOUB Y N 26 KX8 C6 C5 DOUB Y N 27 KX8 C19 C18 SING Y N 28 KX8 C19 CL1 SING N N 29 KX8 C4 C5 SING Y N 30 KX8 C18 CL SING N N 31 KX8 C1 H1 SING N N 32 KX8 C1 H2 SING N N 33 KX8 C3 H3 SING N N 34 KX8 C4 H4 SING N N 35 KX8 C5 H5 SING N N 36 KX8 C6 H6 SING N N 37 KX8 C7 H7 SING N N 38 KX8 C9 H8 SING N N 39 KX8 C11 H9 SING N N 40 KX8 C11 H10 SING N N 41 KX8 C12 H11 SING N N 42 KX8 C12 H12 SING N N 43 KX8 C17 H13 SING N N 44 KX8 C20 H14 SING N N 45 KX8 C16 H15 SING N N 46 KX8 C10 H16 SING N N 47 KX8 C10 H17 SING N N 48 KX8 O2 H18 SING N N 49 KX8 N 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 KX8 InChI InChI 1.03 "InChI=1S/C21H19Cl2N3O3/c22-17-9-8-15(11-18(17)23)20-16(13-26(25-20)10-4-7-19(27)28)21(29)24-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2,(H,24,29)(H,27,28)" KX8 InChIKey InChI 1.03 OVYIHVKAGNTCMO-UHFFFAOYSA-N KX8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3" KX8 SMILES CACTVS 3.385 "OC(=O)CCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3" KX8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCCC(=O)O" KX8 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCCC(=O)O" # _pdbx_chem_comp_identifier.comp_id KX8 _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-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic 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 KX8 "Create component" 2019-07-02 EBI KX8 "Initial release" 2020-07-22 RCSB ##