data_KXH # _chem_comp.id KXH _chem_comp.name "ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 Cl2 N3 O2" _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 356.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KXH _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 6S6J _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 KXH O1 O1 O 0 1 N N N 42.705 31.086 -31.992 -1.418 2.077 0.598 O1 KXH 1 KXH N N1 N 0 1 Y N N 46.333 28.953 -33.235 2.592 0.395 -0.618 N KXH 2 KXH C15 C1 C 0 1 Y N N 44.676 26.694 -30.049 -0.863 -1.964 0.688 C15 KXH 3 KXH C14 C2 C 0 1 Y N N 44.213 26.208 -28.840 -2.066 -2.618 0.863 C14 KXH 4 KXH O O2 O 0 1 N N N 42.055 29.333 -33.248 0.049 3.711 0.264 O KXH 5 KXH C13 C3 C 0 1 Y N N 43.507 27.039 -27.983 -3.228 -2.089 0.331 C13 KXH 6 KXH C12 C4 C 0 1 Y N N 43.291 28.363 -28.326 -3.191 -0.900 -0.380 C12 KXH 7 KXH C11 C5 C 0 1 Y N N 43.729 28.845 -29.548 -1.993 -0.237 -0.560 C11 KXH 8 KXH C10 C6 C 0 1 Y N N 44.430 28.013 -30.421 -0.821 -0.765 -0.021 C10 KXH 9 KXH C9 C7 C 0 1 Y N N 44.930 28.544 -31.707 0.469 -0.058 -0.212 C9 KXH 10 KXH C8 C8 C 0 1 N N N 49.766 30.920 -31.590 6.661 -2.131 0.610 C8 KXH 11 KXH C7 C9 C 0 1 N N N 49.599 30.267 -32.957 6.067 -1.094 -0.345 C7 KXH 12 KXH C C10 C 0 1 N N N 40.127 30.005 -31.939 -0.415 6.085 0.545 C KXH 13 KXH C1 C11 C 0 1 N N N 40.690 29.857 -33.322 -0.982 4.667 0.627 C1 KXH 14 KXH C2 C12 C 0 1 N N N 42.960 30.060 -32.579 -0.290 2.407 0.285 C2 KXH 15 KXH C3 C13 C 0 1 Y N N 44.303 29.441 -32.620 0.704 1.382 -0.071 C3 KXH 16 KXH C4 C14 C 0 1 Y N N 45.252 29.669 -33.589 2.043 1.586 -0.338 C4 KXH 17 KXH C5 C15 C 0 1 N N N 47.633 28.929 -33.898 4.002 0.174 -0.952 C5 KXH 18 KXH C6 C16 C 0 1 N N N 48.779 28.997 -32.909 4.595 -0.863 0.003 C6 KXH 19 KXH CL1 CL1 CL 0 0 N N N 42.863 26.389 -26.516 -4.738 -2.917 0.554 CL1 KXH 20 KXH CL CL2 CL 0 0 N N N 42.576 29.468 -27.189 -4.654 -0.242 -1.046 CL KXH 21 KXH N2 N2 N 0 1 Y N N 46.164 28.236 -32.097 1.618 -0.604 -0.537 N2 KXH 22 KXH N1 N3 N 0 1 N N N 49.243 32.296 -31.525 8.074 -2.353 0.275 N1 KXH 23 KXH H1 H1 H 0 1 N N N 45.233 26.046 -30.710 0.043 -2.378 1.104 H1 KXH 24 KXH H2 H2 H 0 1 N N N 44.401 25.181 -28.563 -2.099 -3.545 1.416 H2 KXH 25 KXH H3 H3 H 0 1 N N N 43.527 29.869 -29.826 -1.965 0.689 -1.114 H3 KXH 26 KXH H4 H4 H 0 1 N N N 49.233 30.310 -30.846 6.583 -1.769 1.635 H4 KXH 27 KXH H5 H5 H 0 1 N N N 50.838 30.944 -31.345 6.114 -3.069 0.513 H5 KXH 28 KXH H6 H6 H 0 1 N N N 50.596 30.026 -33.354 6.615 -0.156 -0.249 H6 KXH 29 KXH H7 H7 H 0 1 N N N 49.100 30.981 -33.628 6.146 -1.457 -1.370 H7 KXH 30 KXH H8 H8 H 0 1 N N N 39.102 30.399 -32.000 -0.077 6.284 -0.472 H8 KXH 31 KXH H9 H9 H 0 1 N N N 40.114 29.024 -31.442 -1.189 6.802 0.817 H9 KXH 32 KXH H10 H10 H 0 1 N N N 40.753 30.701 -31.361 0.426 6.180 1.232 H10 KXH 33 KXH H11 H11 H 0 1 N N N 40.702 30.839 -33.818 -1.823 4.572 -0.060 H11 KXH 34 KXH H12 H12 H 0 1 N N N 40.063 29.162 -33.899 -1.320 4.468 1.644 H12 KXH 35 KXH H13 H13 H 0 1 N N N 45.149 30.298 -34.461 2.556 2.536 -0.324 H13 KXH 36 KXH H14 H14 H 0 1 N N N 47.719 27.997 -34.477 4.080 -0.188 -1.977 H14 KXH 37 KXH H15 H15 H 0 1 N N N 47.700 29.791 -34.578 4.549 1.112 -0.855 H15 KXH 38 KXH H16 H16 H 0 1 N N N 48.360 28.901 -31.896 4.048 -1.801 -0.093 H16 KXH 39 KXH H17 H17 H 0 1 N N N 49.452 28.150 -33.110 4.517 -0.500 1.028 H17 KXH 40 KXH H18 H18 H 0 1 N N N 49.384 32.663 -30.606 8.489 -3.035 0.892 H18 KXH 41 KXH H19 H19 H 0 1 N N N 49.725 32.867 -32.189 8.178 -2.628 -0.690 H19 KXH 42 # # 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 KXH C5 N SING N N 1 KXH C5 C6 SING N N 2 KXH C4 N SING Y N 3 KXH C4 C3 DOUB Y N 4 KXH C1 O SING N N 5 KXH C1 C SING N N 6 KXH O C2 SING N N 7 KXH N N2 SING Y N 8 KXH C7 C6 SING N N 9 KXH C7 C8 SING N N 10 KXH C3 C2 SING N N 11 KXH C3 C9 SING Y N 12 KXH C2 O1 DOUB N N 13 KXH N2 C9 DOUB Y N 14 KXH C9 C10 SING N N 15 KXH C8 N1 SING N N 16 KXH C10 C15 DOUB Y N 17 KXH C10 C11 SING Y N 18 KXH C15 C14 SING Y N 19 KXH C11 C12 DOUB Y N 20 KXH C14 C13 DOUB Y N 21 KXH C12 C13 SING Y N 22 KXH C12 CL SING N N 23 KXH C13 CL1 SING N N 24 KXH C15 H1 SING N N 25 KXH C14 H2 SING N N 26 KXH C11 H3 SING N N 27 KXH C8 H4 SING N N 28 KXH C8 H5 SING N N 29 KXH C7 H6 SING N N 30 KXH C7 H7 SING N N 31 KXH C H8 SING N N 32 KXH C H9 SING N N 33 KXH C H10 SING N N 34 KXH C1 H11 SING N N 35 KXH C1 H12 SING N N 36 KXH C4 H13 SING N N 37 KXH C5 H14 SING N N 38 KXH C5 H15 SING N N 39 KXH C6 H16 SING N N 40 KXH C6 H17 SING N N 41 KXH N1 H18 SING N N 42 KXH N1 H19 SING N N 43 # # 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 KXH InChI InChI 1.03 "InChI=1S/C16H19Cl2N3O2/c1-2-23-16(22)12-10-21(8-4-3-7-19)20-15(12)11-5-6-13(17)14(18)9-11/h5-6,9-10H,2-4,7-8,19H2,1H3" KXH InChIKey InChI 1.03 XOCDXRVHDVXMSJ-UHFFFAOYSA-N KXH SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2" KXH SMILES CACTVS 3.385 "CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2" KXH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1cn(nc1c2ccc(c(c2)Cl)Cl)CCCCN" KXH SMILES "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1cn(nc1c2ccc(c(c2)Cl)Cl)CCCCN" # _pdbx_chem_comp_identifier.comp_id KXH _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 "ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KXH "Create component" 2019-07-03 PDBE KXH "Initial release" 2020-07-22 RCSB ##