data_LKQ # _chem_comp.id LKQ _chem_comp.name "~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H24 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-21 _chem_comp.pdbx_modified_date 2020-04-24 _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 468.510 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LKQ _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 6SMB _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 LKQ C1 C1 C 0 1 Y N N 10.624 -5.072 -2.534 6.888 1.475 -0.424 C1 LKQ 1 LKQ C2 C2 C 0 1 N N N 10.058 -1.693 -1.827 8.936 -1.209 0.863 C2 LKQ 2 LKQ C3 C3 C 0 1 Y N N 11.646 -3.559 -1.285 6.553 -0.602 0.322 C3 LKQ 3 LKQ N6 N1 N 0 1 N N N 15.893 1.801 1.284 -4.382 0.281 -0.496 N6 LKQ 4 LKQ C7 C4 C 0 1 Y N N 16.179 -5.390 0.651 2.063 -2.506 0.465 C7 LKQ 5 LKQ C8 C5 C 0 1 N N N 17.466 -5.315 1.432 1.152 -3.663 0.787 C8 LKQ 6 LKQ C9 C6 C 0 1 Y N N 15.286 -4.261 0.458 1.549 -1.310 -0.050 C9 LKQ 7 LKQ C10 C7 C 0 1 Y N N 15.607 -2.886 0.817 0.097 -1.158 -0.288 C10 LKQ 8 LKQ C11 C8 C 0 1 Y N N 16.576 -2.450 1.682 -0.714 -2.031 -0.940 C11 LKQ 9 LKQ C12 C9 C 0 1 Y N N 15.642 -0.588 0.878 -2.046 -0.333 -0.310 C12 LKQ 10 LKQ C13 C10 C 0 1 Y N N 15.282 0.735 0.592 -3.086 0.564 -0.053 C13 LKQ 11 LKQ C14 C11 C 0 1 N N N 16.090 3.089 0.892 -5.445 0.676 0.234 C14 LKQ 12 LKQ C15 C12 C 0 1 Y N N 16.779 3.964 1.887 -6.810 0.293 -0.182 C15 LKQ 13 LKQ C16 C13 C 0 1 Y N N 16.279 4.033 3.194 -7.011 -0.518 -1.306 C16 LKQ 14 LKQ C19 C14 C 0 1 Y N N 17.952 4.704 1.575 -7.921 0.728 0.541 C19 LKQ 15 LKQ C20 C15 C 0 1 N N N 18.586 4.706 0.215 -7.726 1.597 1.758 C20 LKQ 16 LKQ C21 C16 C 0 1 Y N N 14.221 0.935 -0.293 -2.829 1.733 0.641 C21 LKQ 17 LKQ C22 C17 C 0 1 Y N N 13.597 -0.135 -0.919 -1.548 2.019 1.091 C22 LKQ 18 LKQ C24 C18 C 0 1 Y N N 14.988 -1.683 0.279 -0.752 -0.034 0.141 C24 LKQ 19 LKQ O1 O1 O 0 1 N N N 15.772 3.524 -0.208 -5.280 1.347 1.234 O1 LKQ 20 LKQ N7 N2 N 0 1 Y N N 18.587 5.428 2.506 -9.138 0.387 0.171 N7 LKQ 21 LKQ C18 C19 C 0 1 Y N N 18.101 5.446 3.760 -9.357 -0.370 -0.887 C18 LKQ 22 LKQ C17 C20 C 0 1 Y N N 16.950 4.790 4.140 -8.309 -0.847 -1.654 C17 LKQ 23 LKQ C23 C21 C 0 1 Y N N 13.975 -1.441 -0.647 -0.511 1.148 0.843 C23 LKQ 24 LKQ N5 N3 N 0 1 Y N N 16.584 -1.084 1.746 -1.986 -1.549 -0.960 N5 LKQ 25 LKQ C6 C22 C 0 1 Y N N 15.728 -6.604 0.145 3.425 -2.600 0.676 C6 LKQ 26 LKQ N3 N4 N 0 1 Y N N 14.577 -6.781 -0.501 4.200 -1.566 0.384 N3 LKQ 27 LKQ N4 N5 N 0 1 Y N N 14.172 -4.429 -0.280 2.387 -0.311 -0.321 N4 LKQ 28 LKQ C5 C23 C 0 1 Y N N 13.850 -5.673 -0.686 3.687 -0.446 -0.108 C5 LKQ 29 LKQ N2 N6 N 0 1 N N N 12.623 -5.873 -1.293 4.532 0.611 -0.400 N2 LKQ 30 LKQ C4 C24 C 0 1 Y N N 11.751 -4.875 -1.641 5.918 0.488 -0.175 C4 LKQ 31 LKQ N1 N7 N 0 1 Y N N 10.560 -3.059 -1.887 7.880 -0.313 0.384 N1 LKQ 32 LKQ N N8 N 0 1 Y N N 9.876 -3.991 -2.586 8.060 0.993 -0.089 N LKQ 33 LKQ O O2 O 0 1 N N N 10.272 -6.270 -3.030 6.652 2.715 -0.932 O LKQ 34 LKQ C C25 C 0 1 N N N 9.874 -6.298 -4.425 7.783 3.570 -1.109 C LKQ 35 LKQ H1 H1 H 0 1 N N N 9.125 -1.619 -2.405 9.321 -1.794 0.028 H1 LKQ 36 LKQ H2 H2 H 0 1 N N N 9.863 -1.420 -0.779 9.743 -0.620 1.297 H2 LKQ 37 LKQ H3 H3 H 0 1 N N N 10.807 -1.008 -2.251 8.528 -1.880 1.619 H3 LKQ 38 LKQ H4 H4 H 0 1 N N N 12.319 -3.020 -0.635 6.089 -1.532 0.616 H4 LKQ 39 LKQ H5 H5 H 0 1 N N N 16.232 1.577 2.198 -4.517 -0.198 -1.328 H5 LKQ 40 LKQ H6 H6 H 0 1 N N N 18.297 -5.085 0.749 1.113 -4.342 -0.064 H6 LKQ 41 LKQ H7 H7 H 0 1 N N N 17.388 -4.524 2.193 1.533 -4.194 1.659 H7 LKQ 42 LKQ H8 H8 H 0 1 N N N 17.653 -6.281 1.925 0.151 -3.288 0.999 H8 LKQ 43 LKQ H9 H9 H 0 1 N N N 17.241 -3.096 2.236 -0.397 -2.966 -1.377 H9 LKQ 44 LKQ H10 H10 H 0 1 N N N 15.378 3.501 3.461 -6.174 -0.876 -1.888 H10 LKQ 45 LKQ H11 H11 H 0 1 N N N 19.493 5.328 0.234 -7.597 2.634 1.447 H11 LKQ 46 LKQ H12 H12 H 0 1 N N N 18.853 3.677 -0.067 -8.600 1.517 2.405 H12 LKQ 47 LKQ H13 H13 H 0 1 N N N 17.877 5.115 -0.519 -6.841 1.268 2.301 H13 LKQ 48 LKQ H14 H14 H 0 1 N N N 13.880 1.940 -0.494 -3.633 2.426 0.840 H14 LKQ 49 LKQ H15 H15 H 0 1 N N N 12.805 0.052 -1.629 -1.362 2.934 1.635 H15 LKQ 50 LKQ H16 H16 H 0 1 N N N 18.642 6.005 4.510 -10.372 -0.627 -1.155 H16 LKQ 51 LKQ H17 H17 H 0 1 N N N 16.580 4.865 5.152 -8.502 -1.470 -2.514 H17 LKQ 52 LKQ H18 H18 H 0 1 N N N 13.488 -2.264 -1.149 0.485 1.378 1.190 H18 LKQ 53 LKQ H19 H19 H 0 1 N N N 17.180 -0.534 2.331 -2.743 -1.996 -1.370 H19 LKQ 54 LKQ H20 H20 H 0 1 N N N 16.359 -7.469 0.287 3.854 -3.507 1.076 H20 LKQ 55 LKQ H21 H21 H 0 1 N N N 12.353 -6.815 -1.492 4.170 1.436 -0.760 H21 LKQ 56 LKQ H22 H22 H 0 1 N N N 9.611 -7.327 -4.711 8.268 3.735 -0.147 H22 LKQ 57 LKQ H23 H23 H 0 1 N N N 9.002 -5.643 -4.571 8.488 3.102 -1.796 H23 LKQ 58 LKQ H24 H24 H 0 1 N N N 10.707 -5.945 -5.051 7.456 4.525 -1.519 H24 LKQ 59 # # 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 LKQ C O SING N N 1 LKQ O C1 SING N N 2 LKQ N C1 DOUB Y N 3 LKQ N N1 SING Y N 4 LKQ C1 C4 SING Y N 5 LKQ N1 C2 SING N N 6 LKQ N1 C3 SING Y N 7 LKQ C4 N2 SING N N 8 LKQ C4 C3 DOUB Y N 9 LKQ N2 C5 SING N N 10 LKQ C22 C23 DOUB Y N 11 LKQ C22 C21 SING Y N 12 LKQ C5 N3 DOUB Y N 13 LKQ C5 N4 SING Y N 14 LKQ C23 C24 SING Y N 15 LKQ N3 C6 SING Y N 16 LKQ C21 C13 DOUB Y N 17 LKQ N4 C9 DOUB Y N 18 LKQ O1 C14 DOUB N N 19 LKQ C6 C7 DOUB Y N 20 LKQ C20 C19 SING N N 21 LKQ C24 C10 SING Y N 22 LKQ C24 C12 DOUB Y N 23 LKQ C9 C7 SING Y N 24 LKQ C9 C10 SING N N 25 LKQ C13 C12 SING Y N 26 LKQ C13 N6 SING N N 27 LKQ C7 C8 SING N N 28 LKQ C10 C11 DOUB Y N 29 LKQ C12 N5 SING Y N 30 LKQ C14 N6 SING N N 31 LKQ C14 C15 SING N N 32 LKQ C19 C15 DOUB Y N 33 LKQ C19 N7 SING Y N 34 LKQ C11 N5 SING Y N 35 LKQ C15 C16 SING Y N 36 LKQ N7 C18 DOUB Y N 37 LKQ C16 C17 DOUB Y N 38 LKQ C18 C17 SING Y N 39 LKQ C2 H1 SING N N 40 LKQ C2 H2 SING N N 41 LKQ C2 H3 SING N N 42 LKQ C3 H4 SING N N 43 LKQ N6 H5 SING N N 44 LKQ C8 H6 SING N N 45 LKQ C8 H7 SING N N 46 LKQ C8 H8 SING N N 47 LKQ C11 H9 SING N N 48 LKQ C16 H10 SING N N 49 LKQ C20 H11 SING N N 50 LKQ C20 H12 SING N N 51 LKQ C20 H13 SING N N 52 LKQ C21 H14 SING N N 53 LKQ C22 H15 SING N N 54 LKQ C18 H16 SING N N 55 LKQ C17 H17 SING N N 56 LKQ C23 H18 SING N N 57 LKQ N5 H19 SING N N 58 LKQ C6 H20 SING N N 59 LKQ N2 H21 SING N N 60 LKQ C H22 SING N N 61 LKQ C H23 SING N N 62 LKQ C H24 SING N N 63 # # 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 LKQ InChI InChI 1.03 "InChI=1S/C25H24N8O2/c1-14-11-28-25(30-20-13-33(3)32-24(20)35-4)31-21(14)18-12-27-22-17(18)7-5-9-19(22)29-23(34)16-8-6-10-26-15(16)2/h5-13,27H,1-4H3,(H,29,34)(H,28,30,31)" LKQ InChIKey InChI 1.03 VVOKUJIAOSWPTI-UHFFFAOYSA-N LKQ SMILES_CANONICAL CACTVS 3.385 "COc1nn(C)cc1Nc2ncc(C)c(n2)c3c[nH]c4c(NC(=O)c5cccnc5C)cccc34" LKQ SMILES CACTVS 3.385 "COc1nn(C)cc1Nc2ncc(C)c(n2)c3c[nH]c4c(NC(=O)c5cccnc5C)cccc34" LKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)c4cccnc4C)Nc5cn(nc5OC)C" LKQ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)c4cccnc4C)Nc5cn(nc5OC)C" # _pdbx_chem_comp_identifier.comp_id LKQ _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}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-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 LKQ "Create component" 2019-08-21 EBI LKQ "Initial release" 2020-04-29 RCSB ##