data_50J # _chem_comp.id 50J _chem_comp.name "3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H26 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-07 _chem_comp.pdbx_modified_date 2015-10-02 _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 522.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 50J _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 5C27 _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 50J C1 C1 C 0 1 N N N -8.404 6.057 14.312 9.965 0.687 0.624 C1 50J 1 50J C3 C2 C 0 1 N N N -6.126 5.581 13.666 7.637 0.468 -0.061 C3 50J 2 50J O4 O1 O 0 1 N N N -5.826 6.448 14.421 7.705 1.583 -0.542 O4 50J 3 50J C7 C3 C 0 1 Y N N -3.652 3.536 11.658 5.120 -2.286 0.335 C7 50J 4 50J C8 C4 C 0 1 Y N N -2.473 4.149 12.177 4.009 -1.728 -0.291 C8 50J 5 50J C10 C5 C 0 1 N N N -0.596 3.445 10.766 1.637 -1.809 -0.267 C10 50J 6 50J C12 C6 C 0 1 Y N N 0.821 3.097 10.878 0.377 -2.583 -0.243 C12 50J 7 50J C13 C7 C 0 1 Y N N 1.725 3.585 9.933 0.411 -3.977 -0.317 C13 50J 8 50J C14 C8 C 0 1 Y N N 3.064 3.232 10.066 -0.765 -4.700 -0.294 C14 50J 9 50J C15 C9 C 0 1 Y N N 3.496 2.411 11.097 -1.980 -4.050 -0.198 C15 50J 10 50J C16 C10 C 0 1 Y N N 2.604 1.918 12.050 -2.027 -2.659 -0.124 C16 50J 11 50J C19 C11 C 0 1 Y N N 4.314 1.147 13.566 -4.479 -2.695 -0.002 C19 50J 12 50J C21 C12 C 0 1 Y N N 5.934 0.344 15.179 -6.977 -2.500 0.131 C21 50J 13 50J C22 C13 C 0 1 Y N N 5.814 -0.549 16.146 -7.768 -1.406 0.231 C22 50J 14 50J N23 N1 N 0 1 Y N N 4.572 -1.035 16.197 -6.992 -0.322 0.254 N23 50J 15 50J C24 C14 C 0 1 Y N N 3.880 -0.473 15.231 -5.727 -0.692 0.171 C24 50J 16 50J N26 N2 N 0 1 N N N 1.709 -1.461 15.480 -4.514 1.414 0.207 N26 50J 17 50J C27 C15 C 0 1 Y N N 0.361 -1.752 15.286 -3.307 2.118 0.287 C27 50J 18 50J C30 C16 C 0 1 Y N N -2.346 -2.451 14.996 -0.913 3.507 0.447 C30 50J 19 50J C32 C17 C 0 1 N N N -4.539 -3.035 15.928 1.332 3.557 1.232 C32 50J 20 50J C33 C18 C 0 1 Y N N -1.821 -1.389 14.207 -1.995 4.061 -0.231 C33 50J 21 50J C35 C19 C 0 1 N N N -2.242 0.431 12.573 -3.028 5.790 -1.496 C35 50J 22 50J N2 N3 N 0 1 N N N -7.430 5.277 13.510 8.714 -0.071 0.545 N2 50J 23 50J C5 C20 C 0 1 Y N N -4.949 5.005 13.058 6.376 -0.295 -0.141 C5 50J 24 50J C6 C21 C 0 1 Y N N -4.918 3.968 12.115 6.297 -1.576 0.412 C6 50J 25 50J N9 N4 N 0 1 N N N -1.195 3.803 11.884 2.819 -2.448 -0.367 N9 50J 26 50J O11 O2 O 0 1 N N N -1.164 3.390 9.706 1.606 -0.596 -0.198 O11 50J 27 50J C17 C22 C 0 1 Y N N 1.266 2.257 11.941 -0.846 -1.923 -0.140 C17 50J 28 50J C18 C23 C 0 1 Y N N 3.043 1.045 13.168 -3.334 -1.964 -0.022 C18 50J 29 50J N20 N5 N 0 1 Y N N 4.742 0.409 14.592 -5.689 -2.061 0.093 N20 50J 30 50J C25 C24 C 0 1 Y N N 2.553 -0.596 14.802 -4.506 0.030 0.142 C25 50J 31 50J C28 C25 C 0 1 Y N N -0.167 -2.789 16.052 -2.224 1.566 0.959 C28 50J 32 50J C29 C26 C 0 1 Y N N -1.520 -3.124 15.910 -1.031 2.260 1.038 C29 50J 33 50J O31 O3 O 0 1 N N N -3.660 -2.800 14.847 0.262 4.188 0.525 O31 50J 34 50J O34 O4 O 0 1 N N N -2.657 -0.703 13.293 -1.878 5.283 -0.816 O34 50J 35 50J C36 C27 C 0 1 Y N N -0.462 -1.070 14.386 -3.190 3.366 -0.311 C36 50J 36 50J N37 N6 N 0 1 Y N N 2.195 0.156 13.793 -3.365 -0.622 0.050 N37 50J 37 50J C38 C28 C 0 1 Y N N -2.585 5.162 13.109 4.085 -0.452 -0.842 C38 50J 38 50J C39 C29 C 0 1 Y N N -3.781 5.607 13.547 5.259 0.262 -0.769 C39 50J 39 50J H1 H1 H 0 1 N N N -9.424 5.710 14.090 10.316 0.914 -0.382 H1 50J 40 50J H2 H2 H 0 1 N N N -8.194 5.916 15.382 9.794 1.615 1.169 H2 50J 41 50J H3 H3 H 0 1 N N N -8.317 7.124 14.058 10.717 0.094 1.146 H3 50J 42 50J H4 H4 H 0 1 N N N -3.578 2.749 10.922 5.057 -3.274 0.765 H4 50J 43 50J H5 H5 H 0 1 N N N 1.395 4.218 9.123 1.358 -4.490 -0.392 H5 50J 44 50J H6 H6 H 0 1 N N N 3.782 3.605 9.351 -0.734 -5.778 -0.352 H6 50J 45 50J H7 H7 H 0 1 N N N 4.542 2.149 11.163 -2.896 -4.622 -0.182 H7 50J 46 50J H8 H8 H 0 1 N N N 4.990 1.821 13.061 -4.436 -3.772 -0.064 H8 50J 47 50J H9 H9 H 0 1 N N N 6.819 0.906 14.919 -7.306 -3.528 0.090 H9 50J 48 50J H10 H10 H 0 1 N N N 6.615 -0.846 16.807 -8.847 -1.410 0.284 H10 50J 49 50J H11 H11 H 0 1 N N N 2.139 -1.959 16.233 -5.356 1.895 0.198 H11 50J 50 50J H12 H12 H 0 1 N N N -5.534 -3.299 15.541 1.029 3.376 2.263 H12 50J 51 50J H13 H13 H 0 1 N N N -4.153 -3.862 16.541 1.575 2.609 0.752 H13 50J 52 50J H14 H14 H 0 1 N N N -4.614 -2.126 16.544 2.208 4.205 1.219 H14 50J 53 50J H15 H15 H 0 1 N N N -3.065 0.781 11.932 -2.800 6.769 -1.916 H15 50J 54 50J H16 H16 H 0 1 N N N -1.960 1.229 13.276 -3.306 5.106 -2.299 H16 50J 55 50J H17 H17 H 0 1 N N N -1.376 0.171 11.947 -3.856 5.880 -0.793 H17 50J 56 50J H18 H18 H 0 1 N N N -7.727 4.558 12.882 8.660 -0.960 0.929 H18 50J 57 50J H19 H19 H 0 1 N N N -5.829 3.516 11.751 7.159 -2.010 0.898 H19 50J 58 50J H20 H20 H 0 1 N N N -0.584 3.824 12.675 2.841 -3.410 -0.491 H20 50J 59 50J H21 H21 H 0 1 N N N 0.556 1.884 12.664 -0.878 -0.845 -0.077 H21 50J 60 50J H22 H22 H 0 1 N N N 0.459 -3.328 16.747 -2.315 0.594 1.420 H22 50J 61 50J H23 H23 H 0 1 N N N -1.936 -3.916 16.516 -0.190 1.829 1.561 H23 50J 62 50J H24 H24 H 0 1 N N N -0.038 -0.265 13.804 -4.030 3.795 -0.836 H24 50J 63 50J H25 H25 H 0 1 N N N -1.685 5.613 13.500 3.221 -0.023 -1.328 H25 50J 64 50J H26 H26 H 0 1 N N N -3.838 6.414 14.263 5.317 1.252 -1.197 H26 50J 65 # 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 50J O11 C10 DOUB N N 1 50J C13 C14 DOUB Y N 2 50J C13 C12 SING Y N 3 50J C14 C15 SING Y N 4 50J C10 C12 SING N N 5 50J C10 N9 SING N N 6 50J C12 C17 DOUB Y N 7 50J C15 C16 DOUB Y N 8 50J C7 C6 DOUB Y N 9 50J C7 C8 SING Y N 10 50J N9 C8 SING N N 11 50J C17 C16 SING Y N 12 50J C16 C18 SING N N 13 50J C6 C5 SING Y N 14 50J C8 C38 DOUB Y N 15 50J C35 O34 SING N N 16 50J C5 C39 DOUB Y N 17 50J C5 C3 SING N N 18 50J C38 C39 SING Y N 19 50J C18 C19 DOUB Y N 20 50J C18 N37 SING Y N 21 50J O34 C33 SING N N 22 50J N2 C3 SING N N 23 50J N2 C1 SING N N 24 50J C19 N20 SING Y N 25 50J C3 O4 DOUB N N 26 50J N37 C25 DOUB Y N 27 50J C33 C36 DOUB Y N 28 50J C33 C30 SING Y N 29 50J C36 C27 SING Y N 30 50J N20 C21 SING Y N 31 50J N20 C24 SING Y N 32 50J C25 C24 SING Y N 33 50J C25 N26 SING N N 34 50J O31 C30 SING N N 35 50J O31 C32 SING N N 36 50J C30 C29 DOUB Y N 37 50J C21 C22 DOUB Y N 38 50J C24 N23 DOUB Y N 39 50J C27 N26 SING N N 40 50J C27 C28 DOUB Y N 41 50J C29 C28 SING Y N 42 50J C22 N23 SING Y N 43 50J C1 H1 SING N N 44 50J C1 H2 SING N N 45 50J C1 H3 SING N N 46 50J C7 H4 SING N N 47 50J C13 H5 SING N N 48 50J C14 H6 SING N N 49 50J C15 H7 SING N N 50 50J C19 H8 SING N N 51 50J C21 H9 SING N N 52 50J C22 H10 SING N N 53 50J N26 H11 SING N N 54 50J C32 H12 SING N N 55 50J C32 H13 SING N N 56 50J C32 H14 SING N N 57 50J C35 H15 SING N N 58 50J C35 H16 SING N N 59 50J C35 H17 SING N N 60 50J N2 H18 SING N N 61 50J C6 H19 SING N N 62 50J N9 H20 SING N N 63 50J C17 H21 SING N N 64 50J C28 H22 SING N N 65 50J C29 H23 SING N N 66 50J C36 H24 SING N N 67 50J C38 H25 SING N N 68 50J C39 H26 SING N N 69 # 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 50J SMILES ACDLabs 12.01 "CNC(=O)c1ccc(cc1)NC(c2cc(ccc2)c5cn3ccnc3c(Nc4ccc(c(c4)OC)OC)n5)=O" 50J InChI InChI 1.03 "InChI=1S/C29H26N6O4/c1-30-28(36)18-7-9-21(10-8-18)33-29(37)20-6-4-5-19(15-20)23-17-35-14-13-31-27(35)26(34-23)32-22-11-12-24(38-2)25(16-22)39-3/h4-17H,1-3H3,(H,30,36)(H,32,34)(H,33,37)" 50J InChIKey InChI 1.03 OZJUQJCHSOXJDE-UHFFFAOYSA-N 50J SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccc(NC(=O)c2cccc(c2)c3cn4ccnc4c(Nc5ccc(OC)c(OC)c5)n3)cc1" 50J SMILES CACTVS 3.385 "CNC(=O)c1ccc(NC(=O)c2cccc(c2)c3cn4ccnc4c(Nc5ccc(OC)c(OC)c5)n3)cc1" 50J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccc(cc1)NC(=O)c2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(c(c5)OC)OC" 50J SMILES "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccc(cc1)NC(=O)c2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(c(c5)OC)OC" # 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 50J "SYSTEMATIC NAME" ACDLabs 12.01 "3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide" 50J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 50J "Create component" 2015-07-07 RCSB 50J "Initial release" 2015-10-07 RCSB #