data_JH8 # _chem_comp.id JH8 _chem_comp.name "2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-25 _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 356.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JH8 _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 6QTG _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 JH8 C4 C1 C 0 1 Y N N -8.843 -10.236 11.526 -6.163 0.301 -0.021 C4 JH8 1 JH8 C5 C2 C 0 1 Y N N -9.419 -9.068 10.960 -6.460 1.650 0.233 C5 JH8 2 JH8 C7 C3 C 0 1 Y N N -7.301 -12.114 11.298 -4.487 -1.444 -0.305 C7 JH8 3 JH8 C8 C4 C 0 1 Y N N -9.096 -10.665 12.854 -7.170 -0.655 -0.232 C8 JH8 4 JH8 C10 C5 C 0 1 Y N N -7.602 -12.515 12.573 -5.490 -2.343 -0.515 C10 JH8 5 JH8 C13 C6 C 0 1 Y N N -4.332 -11.502 7.913 -0.148 0.940 -0.683 C13 JH8 6 JH8 C15 C7 C 0 1 Y N N -6.060 -12.617 6.677 -0.567 -0.890 0.837 C15 JH8 7 JH8 C17 C8 C 0 1 Y N N -3.665 -12.999 6.013 1.759 -0.497 0.031 C17 JH8 8 JH8 C21 C9 C 0 1 Y N N -2.266 -12.967 6.185 2.370 -1.558 0.728 C21 JH8 9 JH8 C22 C10 C 0 1 N N N -2.306 -14.846 3.231 5.206 -0.121 -0.984 C22 JH8 10 JH8 C26 C11 C 0 1 N N N -0.636 -16.568 1.638 8.416 0.643 0.957 C26 JH8 11 JH8 C1 C12 C 0 1 Y N N -8.314 -9.346 8.978 -4.212 2.184 0.394 C1 JH8 12 JH8 C11 C13 C 0 1 Y N N -6.653 -11.149 8.512 -2.371 0.526 0.126 C11 JH8 13 JH8 C12 C14 C 0 1 Y N N -5.293 -10.899 8.705 -1.485 1.271 -0.654 C12 JH8 14 JH8 C14 C15 C 0 1 Y N N -4.699 -12.368 6.881 0.319 -0.142 0.062 C14 JH8 15 JH8 C16 C16 C 0 1 Y N N -7.018 -12.016 7.479 -1.904 -0.561 0.867 C16 JH8 16 JH8 C18 C17 C 0 1 Y N N -3.845 -13.709 4.849 2.734 0.147 -0.675 C18 JH8 17 JH8 C2 C18 C 0 1 Y N N -7.674 -10.513 9.391 -3.808 0.881 0.157 C2 JH8 18 JH8 C23 C19 C 0 1 N N N -2.179 -16.333 3.563 6.188 0.093 0.140 C23 JH8 19 JH8 C27 C20 C 0 1 N N N -1.197 -18.519 3.025 7.892 0.601 -1.526 C27 JH8 20 JH8 C3 C21 C 0 1 Y N N -7.914 -10.962 10.725 -4.805 -0.103 -0.059 C3 JH8 21 JH8 C9 C22 C 0 1 Y N N -8.492 -11.787 13.352 -6.826 -1.951 -0.474 C9 JH8 22 JH8 N19 N1 N 0 1 Y N N -2.623 -14.063 4.414 3.900 -0.483 -0.428 N19 JH8 23 JH8 N20 N2 N 0 1 Y N N -1.634 -13.612 5.225 3.646 -1.547 0.447 N20 JH8 24 JH8 N24 N3 N 0 1 N N N -1.383 -17.088 2.783 7.462 0.436 -0.135 N24 JH8 25 JH8 N6 N4 N 0 1 Y N N -9.193 -8.652 9.718 -5.493 2.516 0.425 N6 JH8 26 JH8 O25 O1 O 0 1 N N N -2.787 -16.805 4.513 5.831 -0.044 1.291 O25 JH8 27 JH8 H1 H1 H 0 1 N N N -10.082 -8.481 11.578 -7.489 1.976 0.269 H1 JH8 28 JH8 H2 H2 H 0 1 N N N -6.588 -12.680 10.718 -3.455 -1.761 -0.339 H2 JH8 29 JH8 H3 H3 H 0 1 N N N -9.772 -10.100 13.478 -8.210 -0.365 -0.202 H3 JH8 30 JH8 H4 H4 H 0 1 N N N -7.143 -13.406 12.976 -5.244 -3.375 -0.717 H4 JH8 31 JH8 H5 H5 H 0 1 N N N -3.287 -11.301 8.095 0.538 1.516 -1.286 H5 JH8 32 JH8 H6 H6 H 0 1 N N N -6.368 -13.285 5.886 -0.205 -1.728 1.413 H6 JH8 33 JH8 H7 H7 H 0 1 N N N -1.770 -12.472 7.007 1.872 -2.257 1.383 H7 JH8 34 JH8 H8 H8 H 0 1 N N N -1.353 -14.490 2.811 5.112 0.797 -1.564 H8 JH8 35 JH8 H9 H9 H 0 1 N N N -3.106 -14.712 2.488 5.562 -0.924 -1.629 H9 JH8 36 JH8 H10 H10 H 0 1 N N N -0.833 -15.491 1.530 8.393 1.689 1.265 H10 JH8 37 JH8 H11 H11 H 0 1 N N N 0.440 -16.730 1.798 8.146 0.009 1.801 H11 JH8 38 JH8 H12 H12 H 0 1 N N N -0.953 -17.092 0.725 9.419 0.387 0.616 H12 JH8 39 JH8 H13 H13 H 0 1 N N N -8.086 -8.973 7.991 -3.465 2.946 0.561 H13 JH8 40 JH8 H14 H14 H 0 1 N N N -4.985 -10.222 9.488 -1.847 2.106 -1.235 H14 JH8 41 JH8 H15 H15 H 0 1 N N N -8.063 -12.221 7.302 -2.590 -1.140 1.467 H15 JH8 42 JH8 H16 H16 H 0 1 N N N -4.788 -13.938 4.375 2.596 1.005 -1.315 H16 JH8 43 JH8 H17 H17 H 0 1 N N N -1.791 -18.824 3.899 8.259 -0.352 -1.908 H17 JH8 44 JH8 H18 H18 H 0 1 N N N -1.527 -19.086 2.142 7.049 0.935 -2.130 H18 JH8 45 JH8 H19 H19 H 0 1 N N N -0.133 -18.723 3.216 8.690 1.343 -1.573 H19 JH8 46 JH8 H20 H20 H 0 1 N N N -8.709 -12.109 14.360 -7.601 -2.685 -0.636 H20 JH8 47 # # 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 JH8 C26 N24 SING N N 1 JH8 N24 C27 SING N N 2 JH8 N24 C23 SING N N 3 JH8 C22 C23 SING N N 4 JH8 C22 N19 SING N N 5 JH8 C23 O25 DOUB N N 6 JH8 N19 C18 SING Y N 7 JH8 N19 N20 SING Y N 8 JH8 C18 C17 DOUB Y N 9 JH8 N20 C21 DOUB Y N 10 JH8 C17 C21 SING Y N 11 JH8 C17 C14 SING N N 12 JH8 C15 C14 DOUB Y N 13 JH8 C15 C16 SING Y N 14 JH8 C14 C13 SING Y N 15 JH8 C16 C11 DOUB Y N 16 JH8 C13 C12 DOUB Y N 17 JH8 C11 C12 SING Y N 18 JH8 C11 C2 SING N N 19 JH8 C1 C2 DOUB Y N 20 JH8 C1 N6 SING Y N 21 JH8 C2 C3 SING Y N 22 JH8 N6 C5 DOUB Y N 23 JH8 C3 C7 SING Y N 24 JH8 C3 C4 DOUB Y N 25 JH8 C5 C4 SING Y N 26 JH8 C7 C10 DOUB Y N 27 JH8 C4 C8 SING Y N 28 JH8 C10 C9 SING Y N 29 JH8 C8 C9 DOUB Y N 30 JH8 C5 H1 SING N N 31 JH8 C7 H2 SING N N 32 JH8 C8 H3 SING N N 33 JH8 C10 H4 SING N N 34 JH8 C13 H5 SING N N 35 JH8 C15 H6 SING N N 36 JH8 C21 H7 SING N N 37 JH8 C22 H8 SING N N 38 JH8 C22 H9 SING N N 39 JH8 C26 H10 SING N N 40 JH8 C26 H11 SING N N 41 JH8 C26 H12 SING N N 42 JH8 C1 H13 SING N N 43 JH8 C12 H14 SING N N 44 JH8 C16 H15 SING N N 45 JH8 C18 H16 SING N N 46 JH8 C27 H17 SING N N 47 JH8 C27 H18 SING N N 48 JH8 C27 H19 SING N N 49 JH8 C9 H20 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 JH8 InChI InChI 1.03 "InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3" JH8 InChIKey InChI 1.03 WULUGQONDYDNKY-UHFFFAOYSA-N JH8 SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccccc34" JH8 SMILES CACTVS 3.385 "CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccccc34" JH8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cccc4" JH8 SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cccc4" # _pdbx_chem_comp_identifier.comp_id JH8 _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 "2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-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 JH8 "Create component" 2019-02-25 EBI JH8 "Initial release" 2020-03-18 RCSB ##