data_JHK # _chem_comp.id JHK _chem_comp.name "~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-26 _chem_comp.pdbx_modified_date 2020-03-13 _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 357.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JHK _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 6QTJ _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 JHK C5 C1 C 0 1 Y N N -8.969 -10.469 11.555 -6.152 -0.304 0.021 C5 JHK 1 JHK C6 C2 C 0 1 Y N N -8.054 -11.208 10.752 -4.791 0.099 0.063 C6 JHK 2 JHK C7 C3 C 0 1 Y N N -7.426 -12.306 11.382 -4.492 1.441 0.319 C7 JHK 3 JHK C10 C4 C 0 1 Y N N -9.179 -10.874 12.893 -7.139 0.671 0.241 C10 JHK 4 JHK C13 C5 C 0 1 Y N N -6.239 -12.593 6.474 -0.554 0.882 -0.845 C13 JHK 5 JHK C15 C6 C 0 1 Y N N -4.526 -11.961 8.026 -0.134 -0.953 0.669 C15 JHK 6 JHK C17 C7 C 0 1 Y N N -3.855 -13.183 5.945 1.773 0.485 -0.044 C17 JHK 7 JHK C21 C8 C 0 1 Y N N -4.038 -13.965 4.829 2.747 -0.156 0.666 C21 JHK 8 JHK C22 C9 C 0 1 N N N -2.498 -15.083 3.198 5.217 0.121 0.985 C22 JHK 9 JHK C26 C10 C 0 1 N N N -0.792 -16.882 1.729 8.438 -0.631 -0.942 C26 JHK 10 JHK C1 C11 C 0 1 Y N N -8.536 -9.648 8.968 -4.205 -2.186 -0.403 C1 JHK 11 JHK C11 C12 C 0 1 Y N N -6.838 -11.423 8.510 -2.359 -0.531 -0.129 C11 JHK 12 JHK C12 C13 C 0 1 Y N N -7.196 -12.025 7.302 -1.892 0.554 -0.872 C12 JHK 13 JHK C14 C14 C 0 1 Y N N -5.483 -11.380 8.840 -1.471 -1.283 0.642 C14 JHK 14 JHK C16 C15 C 0 1 Y N N -4.886 -12.576 6.828 0.332 0.131 -0.074 C16 JHK 15 JHK C18 C16 C 0 1 Y N N -2.457 -13.050 6.049 2.384 1.548 -0.739 C18 JHK 16 JHK C2 C17 C 0 1 Y N N -7.857 -10.790 9.397 -3.797 -0.884 -0.158 C2 JHK 17 JHK C23 C18 C 0 1 N N N -2.442 -16.569 3.556 6.204 -0.089 -0.134 C23 JHK 18 JHK C27 C19 C 0 1 N N N -1.504 -18.795 3.099 7.903 -0.592 1.538 C27 JHK 19 JHK C3 C20 C 0 1 Y N N -9.582 -9.331 10.974 -6.453 -1.651 -0.229 C3 JHK 20 JHK C9 C21 C 0 1 Y N N -8.519 -11.970 13.360 -6.745 1.954 0.482 C9 JHK 21 JHK N19 N1 N 0 1 Y N N -1.825 -13.702 5.093 3.660 1.535 -0.460 N19 JHK 22 JHK N20 N2 N 0 1 Y N N -2.814 -14.266 4.358 3.912 0.479 0.424 N20 JHK 23 JHK N25 N3 N 0 1 N N N -1.627 -17.362 2.832 7.478 -0.428 0.146 N25 JHK 24 JHK N4 N4 N 0 1 Y N N -9.419 -8.962 9.708 -5.486 -2.518 -0.427 N4 JHK 25 JHK N8 N5 N 0 1 Y N N -7.639 -12.681 12.639 -5.466 2.300 0.516 N8 JHK 26 JHK O24 O1 O 0 1 N N N -3.121 -17.010 4.474 5.852 0.047 -1.287 O24 JHK 27 JHK H1 H1 H 0 1 N N N -6.722 -12.882 10.800 -3.464 1.770 0.356 H1 JHK 28 JHK H2 H2 H 0 1 N N N -9.852 -10.324 13.534 -8.187 0.410 0.218 H2 JHK 29 JHK H3 H3 H 0 1 N N N -6.542 -13.054 5.545 -0.192 1.719 -1.423 H3 JHK 30 JHK H4 H4 H 0 1 N N N -3.488 -11.938 8.323 0.553 -1.535 1.265 H4 JHK 31 JHK H5 H5 H 0 1 N N N -4.983 -14.278 4.411 2.609 -1.015 1.305 H5 JHK 32 JHK H6 H6 H 0 1 N N N -1.520 -14.774 2.799 5.124 -0.798 1.564 H6 JHK 33 JHK H7 H7 H 0 1 N N N -3.272 -14.929 2.431 5.567 0.925 1.632 H7 JHK 34 JHK H8 H8 H 0 1 N N N -0.945 -15.801 1.597 8.420 -1.676 -1.252 H8 JHK 35 JHK H9 H9 H 0 1 N N N 0.266 -17.078 1.958 8.169 0.002 -1.788 H9 JHK 36 JHK H10 H10 H 0 1 N N N -1.070 -17.407 0.803 9.439 -0.371 -0.598 H10 JHK 37 JHK H11 H11 H 0 1 N N N -8.336 -9.292 7.968 -3.460 -2.948 -0.574 H11 JHK 38 JHK H12 H12 H 0 1 N N N -8.235 -12.049 7.008 -2.578 1.137 -1.469 H12 JHK 39 JHK H13 H13 H 0 1 N N N -5.175 -10.884 9.748 -1.832 -2.122 1.217 H13 JHK 40 JHK H14 H14 H 0 1 N N N -1.961 -12.481 6.821 1.884 2.250 -1.390 H14 JHK 41 JHK H15 H15 H 0 1 N N N -2.161 -19.070 3.937 8.265 0.362 1.922 H15 JHK 42 JHK H16 H16 H 0 1 N N N -1.797 -19.361 2.203 7.059 -0.929 2.138 H16 JHK 43 JHK H17 H17 H 0 1 N N N -0.461 -19.032 3.357 8.703 -1.331 1.588 H17 JHK 44 JHK H18 H18 H 0 1 N N N -10.222 -8.726 11.599 -7.482 -1.976 -0.260 H18 JHK 45 JHK H19 H19 H 0 1 N N N -8.716 -12.286 14.374 -7.498 2.710 0.652 H19 JHK 46 # # 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 JHK C26 N25 SING N N 1 JHK N25 C27 SING N N 2 JHK N25 C23 SING N N 3 JHK C22 C23 SING N N 4 JHK C22 N20 SING N N 5 JHK C23 O24 DOUB N N 6 JHK N20 C21 SING Y N 7 JHK N20 N19 SING Y N 8 JHK C21 C17 DOUB Y N 9 JHK N19 C18 DOUB Y N 10 JHK C17 C18 SING Y N 11 JHK C17 C16 SING N N 12 JHK C13 C16 DOUB Y N 13 JHK C13 C12 SING Y N 14 JHK C16 C15 SING Y N 15 JHK C12 C11 DOUB Y N 16 JHK C15 C14 DOUB Y N 17 JHK C11 C14 SING Y N 18 JHK C11 C2 SING N N 19 JHK C1 C2 DOUB Y N 20 JHK C1 N4 SING Y N 21 JHK C2 C6 SING Y N 22 JHK N4 C3 DOUB Y N 23 JHK C6 C7 SING Y N 24 JHK C6 C5 DOUB Y N 25 JHK C3 C5 SING Y N 26 JHK C7 N8 DOUB Y N 27 JHK C5 C10 SING Y N 28 JHK N8 C9 SING Y N 29 JHK C10 C9 DOUB Y N 30 JHK C7 H1 SING N N 31 JHK C10 H2 SING N N 32 JHK C13 H3 SING N N 33 JHK C15 H4 SING N N 34 JHK C21 H5 SING N N 35 JHK C22 H6 SING N N 36 JHK C22 H7 SING N N 37 JHK C26 H8 SING N N 38 JHK C26 H9 SING N N 39 JHK C26 H10 SING N N 40 JHK C1 H11 SING N N 41 JHK C12 H12 SING N N 42 JHK C14 H13 SING N N 43 JHK C18 H14 SING N N 44 JHK C27 H15 SING N N 45 JHK C27 H16 SING N N 46 JHK C27 H17 SING N N 47 JHK C3 H18 SING N N 48 JHK C9 H19 SING N N 49 # # 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 JHK InChI InChI 1.03 "InChI=1S/C21H19N5O/c1-25(2)21(27)14-26-13-18(10-24-26)15-3-5-16(6-4-15)19-12-23-9-17-7-8-22-11-20(17)19/h3-13H,14H2,1-2H3" JHK InChIKey InChI 1.03 OQOHDKVDMBADIN-UHFFFAOYSA-N JHK SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34" JHK SMILES CACTVS 3.385 "CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34" JHK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cncc4" JHK SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cncc4" # _pdbx_chem_comp_identifier.comp_id JHK _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 "~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JHK "Create component" 2019-02-26 RCSB JHK "Initial release" 2020-03-18 RCSB ##