data_KEV # _chem_comp.id KEV _chem_comp.name "N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 Cl N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-29 _chem_comp.pdbx_modified_date 2019-04-19 _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 396.830 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KEV _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 6N7A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 KEV C4 C1 C 0 1 Y N N 5.457 -28.657 23.101 2.058 -1.666 -0.584 C4 KEV 1 KEV C14 C2 C 0 1 Y N N 3.521 -20.758 20.819 -4.322 -2.290 -0.215 C14 KEV 2 KEV C5 C3 C 0 1 Y N N 5.322 -27.306 22.781 2.482 -0.391 -0.246 C5 KEV 3 KEV C6 C4 C 0 1 Y N N 4.164 -26.924 22.053 3.929 -0.150 -0.177 C6 KEV 4 KEV C11 C5 C 0 1 Y N N 5.712 -22.012 22.034 -2.893 0.062 0.122 C11 KEV 5 KEV C7 C6 C 0 1 N N N 6.421 -26.361 23.168 1.516 0.683 0.034 C7 KEV 6 KEV C8 C7 C 0 1 Y N N 7.115 -24.000 23.009 -0.729 1.462 0.232 C8 KEV 7 KEV C9 C8 C 0 1 Y N N 8.350 -24.012 23.599 -0.431 2.765 0.459 C9 KEV 8 KEV C10 C9 C 0 1 Y N N 6.876 -22.647 22.680 -2.132 1.322 0.307 C10 KEV 9 KEV C12 C10 C 0 1 Y N N 5.065 -20.938 22.660 -2.481 -1.104 0.763 C12 KEV 10 KEV C13 C11 C 0 1 Y N N 3.998 -20.325 22.037 -3.194 -2.274 0.587 C13 KEV 11 KEV N1 N1 N 0 1 Y N N 4.578 -29.616 22.758 2.909 -2.647 -0.835 N1 KEV 12 KEV N2 N2 N 0 1 Y N N 3.742 -25.718 21.609 4.704 0.871 0.094 N2 KEV 13 KEV C3 C12 C 0 1 Y N N 3.498 -29.260 22.056 4.214 -2.524 -0.797 C3 KEV 14 KEV N3 N3 N 0 1 N N N 6.241 -25.062 22.769 0.193 0.436 -0.036 N3 KEV 15 KEV CL CL1 CL 0 0 N N N 3.186 -19.019 22.847 -2.673 -3.730 1.376 CL KEV 16 KEV C15 C13 C 0 1 Y N N 4.151 -21.817 20.184 -4.741 -1.136 -0.851 C15 KEV 17 KEV C16 C14 C 0 1 Y N N 5.246 -22.433 20.778 -4.032 0.043 -0.688 C16 KEV 18 KEV O1 O1 O 0 1 N N N 5.954 -23.455 20.207 -4.444 1.177 -1.313 O1 KEV 19 KEV C17 C15 C 0 1 N N N 5.612 -23.846 18.863 -5.617 1.082 -2.124 C17 KEV 20 KEV N5 N4 N 0 1 Y N N 7.906 -21.880 23.042 -2.647 2.505 0.570 N5 KEV 21 KEV N4 N5 N 0 1 Y N N 8.787 -22.745 23.600 -1.598 3.428 0.670 N4 KEV 22 KEV C18 C16 C 0 1 N N N 10.055 -22.243 24.126 -1.736 4.858 0.953 C18 KEV 23 KEV O O2 O 0 1 N N N 7.435 -26.743 23.760 1.913 1.795 0.329 O KEV 24 KEV C2 C17 C 0 1 Y N N 3.239 -27.942 21.695 4.812 -1.293 -0.477 C2 KEV 25 KEV C1 C18 C 0 1 Y N N 2.194 -27.247 20.983 6.107 -0.823 -0.349 C1 KEV 26 KEV N N6 N 0 1 Y N N 2.563 -25.958 20.971 6.042 0.469 -0.008 N KEV 27 KEV C C19 C 0 1 N N N 1.767 -24.846 20.451 7.200 1.336 0.224 C KEV 28 KEV H1 H1 H 0 1 N N N 6.329 -28.954 23.664 0.998 -1.867 -0.640 H1 KEV 29 KEV H2 H2 H 0 1 N N N 2.667 -20.278 20.365 -4.874 -3.208 -0.349 H2 KEV 30 KEV H3 H3 H 0 1 N N N 8.871 -24.874 23.988 0.558 3.199 0.471 H3 KEV 31 KEV H4 H4 H 0 1 N N N 5.401 -20.592 23.626 -1.606 -1.093 1.395 H4 KEV 32 KEV H5 H5 H 0 1 N N N 2.798 -30.026 21.757 4.836 -3.379 -1.016 H5 KEV 33 KEV H6 H6 H 0 1 N N N 5.406 -24.856 22.259 -0.122 -0.451 -0.271 H6 KEV 34 KEV H7 H7 H 0 1 N N N 3.791 -22.164 19.227 -5.621 -1.154 -1.477 H7 KEV 35 KEV H8 H8 H 0 1 N N N 6.263 -24.673 18.544 -5.452 0.354 -2.918 H8 KEV 36 KEV H9 H9 H 0 1 N N N 4.562 -24.173 18.832 -6.459 0.765 -1.509 H9 KEV 37 KEV H10 H10 H 0 1 N N N 5.749 -22.990 18.186 -5.835 2.056 -2.563 H10 KEV 38 KEV H11 H11 H 0 1 N N N 10.108 -21.154 23.979 -1.843 5.406 0.017 H11 KEV 39 KEV H12 H12 H 0 1 N N N 10.122 -22.471 25.200 -2.618 5.023 1.573 H12 KEV 40 KEV H13 H13 H 0 1 N N N 10.889 -22.726 23.595 -0.850 5.211 1.481 H13 KEV 41 KEV H14 H14 H 0 1 N N N 1.302 -27.675 20.550 7.010 -1.397 -0.497 H14 KEV 42 KEV H15 H15 H 0 1 N N N 2.277 -23.896 20.668 7.490 1.813 -0.712 H15 KEV 43 KEV H16 H16 H 0 1 N N N 1.648 -24.958 19.363 6.940 2.101 0.957 H16 KEV 44 KEV H17 H17 H 0 1 N N N 0.777 -24.848 20.931 8.031 0.739 0.601 H17 KEV 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 KEV C17 O1 SING N N 1 KEV C15 C16 DOUB Y N 2 KEV C15 C14 SING Y N 3 KEV O1 C16 SING N N 4 KEV C N SING N N 5 KEV C16 C11 SING Y N 6 KEV C14 C13 DOUB Y N 7 KEV N C1 SING Y N 8 KEV N N2 SING Y N 9 KEV C1 C2 DOUB Y N 10 KEV N2 C6 DOUB Y N 11 KEV C2 C6 SING Y N 12 KEV C2 C3 SING Y N 13 KEV C11 C12 DOUB Y N 14 KEV C11 C10 SING N N 15 KEV C13 C12 SING Y N 16 KEV C13 CL SING N N 17 KEV C6 C5 SING Y N 18 KEV C3 N1 DOUB Y N 19 KEV C10 C8 SING Y N 20 KEV C10 N5 DOUB Y N 21 KEV N1 C4 SING Y N 22 KEV N3 C8 SING N N 23 KEV N3 C7 SING N N 24 KEV C5 C4 DOUB Y N 25 KEV C5 C7 SING N N 26 KEV C8 C9 DOUB Y N 27 KEV N5 N4 SING Y N 28 KEV C7 O DOUB N N 29 KEV C9 N4 SING Y N 30 KEV N4 C18 SING N N 31 KEV C4 H1 SING N N 32 KEV C14 H2 SING N N 33 KEV C9 H3 SING N N 34 KEV C12 H4 SING N N 35 KEV C3 H5 SING N N 36 KEV N3 H6 SING N N 37 KEV C15 H7 SING N N 38 KEV C17 H8 SING N N 39 KEV C17 H9 SING N N 40 KEV C17 H10 SING N N 41 KEV C18 H11 SING N N 42 KEV C18 H12 SING N N 43 KEV C18 H13 SING N N 44 KEV C1 H14 SING N N 45 KEV C H15 SING N N 46 KEV C H16 SING N N 47 KEV C H17 SING N N 48 # # 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 KEV SMILES ACDLabs 12.01 "c4c(C(=O)Nc2cn(nc2c1cc(ccc1OC)Cl)C)c3nn(cc3cn4)C" KEV InChI InChI 1.03 "InChI=1S/C19H17ClN6O2/c1-25-9-11-7-21-8-14(17(11)23-25)19(27)22-15-10-26(2)24-18(15)13-6-12(20)4-5-16(13)28-3/h4-10H,1-3H3,(H,22,27)" KEV InChIKey InChI 1.03 FCWWZBZYMGWKGY-UHFFFAOYSA-N KEV SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cncc4cn(C)nc34" KEV SMILES CACTVS 3.385 "COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cncc4cn(C)nc34" KEV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc2cncc(c2n1)C(=O)Nc3cn(nc3c4cc(ccc4OC)Cl)C" KEV SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc2cncc(c2n1)C(=O)Nc3cn(nc3c4cc(ccc4OC)Cl)C" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier KEV "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide" KEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(5-chloranyl-2-methoxy-phenyl)-1-methyl-pyrazol-4-yl]-2-methyl-pyrazolo[4,3-c]pyridine-7-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KEV "Create component" 2018-11-29 RCSB KEV "Initial release" 2019-04-24 RCSB ##