data_50H # _chem_comp.id 50H _chem_comp.name "3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N5 O3" _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 389.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 50H _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 5C26 _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 50H N2 N1 N 0 1 Y N N -1.876 0.266 -13.748 -0.969 0.863 -0.021 N2 50H 1 50H C6 C1 C 0 1 Y N N -4.007 1.343 -13.492 -3.261 1.399 0.008 C6 50H 2 50H C9 C2 C 0 1 N N N -2.926 5.104 -10.038 -0.817 -4.278 0.253 C9 50H 3 50H C13 C3 C 0 1 Y N N -2.838 3.144 -11.577 -1.573 -1.908 0.148 C13 50H 4 50H C20 C4 C 0 1 Y N N 1.830 -2.883 -15.995 2.425 -0.627 -1.022 C20 50H 5 50H C18 C5 C 0 1 Y N N 2.650 -2.088 -15.211 3.657 -0.427 -0.419 C18 50H 6 50H C16 C6 C 0 1 Y N N 2.108 -1.052 -14.468 3.905 0.750 0.281 C16 50H 7 50H C26 C7 C 0 1 Y N N -1.006 3.597 -10.067 -3.230 -3.658 0.293 C26 50H 8 50H C27 C8 C 0 1 Y N N -0.345 2.490 -10.550 -4.234 -2.711 0.272 C27 50H 9 50H C25 C9 C 0 1 Y N N -0.935 1.720 -11.536 -3.922 -1.368 0.179 C25 50H 10 50H C22 C10 C 0 1 Y N N 0.472 -2.622 -16.043 1.445 0.343 -0.934 C22 50H 11 50H C15 C11 C 0 1 Y N N 0.744 -0.804 -14.526 2.921 1.720 0.373 C15 50H 12 50H C12 C12 C 0 1 Y N N -5.523 -0.443 -16.105 -2.871 4.912 -0.196 C12 50H 13 50H C14 C13 C 0 1 Y N N -5.685 0.497 -15.112 -3.723 3.862 -0.116 C14 50H 14 50H C10 C14 C 0 1 Y N N -2.172 2.029 -12.065 -2.590 -0.960 0.122 C10 50H 15 50H C11 C15 C 0 1 Y N N -2.250 3.909 -10.577 -1.892 -3.263 0.231 C11 50H 16 50H C17 C16 C 0 1 Y N N -0.091 -1.588 -15.310 1.692 1.521 -0.241 C17 50H 17 50H C3 C17 C 0 1 Y N N -3.633 -0.311 -15.145 -1.651 3.126 -0.128 C3 50H 18 50H C5 C18 C 0 1 Y N N -2.727 1.175 -13.131 -2.258 0.483 0.033 C5 50H 19 50H C1 C19 C 0 1 Y N N -2.275 -0.471 -14.751 -0.637 2.135 -0.100 C1 50H 20 50H C29 C20 C 0 1 N N N 4.603 -2.832 -16.293 4.298 -2.564 -1.242 C29 50H 21 50H C28 C21 C 0 1 N N N 2.305 0.584 -12.809 5.298 2.178 1.576 C28 50H 22 50H N7 N2 N 0 1 Y N N -4.240 -0.942 -16.125 -1.621 4.445 -0.202 N7 50H 23 50H N4 N3 N 0 1 Y N N -4.464 0.561 -14.511 -2.964 2.733 -0.073 N4 50H 24 50H N21 N4 N 0 1 N N N -4.297 5.098 -10.137 -1.128 -5.587 0.334 N21 50H 25 50H N8 N5 N 0 1 N N N -1.488 -1.399 -15.424 0.699 2.503 -0.154 N8 50H 26 50H O19 O1 O 0 1 N N N -2.263 6.007 -9.545 0.347 -3.932 0.199 O19 50H 27 50H O24 O2 O 0 1 N N N 4.031 -2.304 -15.095 4.622 -1.381 -0.510 O24 50H 28 50H O23 O3 O 0 1 N N N 2.997 -0.289 -13.700 5.113 0.947 0.874 O23 50H 29 50H H1 H1 H 0 1 N N N -4.645 2.062 -13.000 -4.291 1.076 0.052 H1 50H 30 50H H2 H2 H 0 1 N N N -3.806 3.415 -11.971 -0.540 -1.597 0.099 H2 50H 31 50H H3 H3 H 0 1 N N N 2.247 -3.700 -16.564 2.233 -1.541 -1.565 H3 50H 32 50H H4 H4 H 0 1 N N N -0.558 4.212 -9.301 -3.480 -4.707 0.358 H4 50H 33 50H H5 H5 H 0 1 N N N 0.627 2.225 -10.162 -5.267 -3.021 0.320 H5 50H 34 50H H6 H6 H 0 1 N N N -0.411 0.850 -11.903 -4.712 -0.632 0.162 H6 50H 35 50H H7 H7 H 0 1 N N N -0.163 -3.236 -16.664 0.487 0.185 -1.406 H7 50H 36 50H H8 H8 H 0 1 N N N 0.326 0.011 -13.953 3.112 2.634 0.916 H8 50H 37 50H H9 H9 H 0 1 N N N -6.305 -0.751 -16.784 -3.155 5.953 -0.246 H9 50H 38 50H H10 H10 H 0 1 N N N -6.576 1.056 -14.866 -4.801 3.912 -0.091 H10 50H 39 50H H11 H11 H 0 1 N N N 5.683 -2.982 -16.149 3.443 -3.056 -0.779 H11 50H 40 50H H12 H12 H 0 1 N N N 4.128 -3.795 -16.533 4.051 -2.299 -2.270 H12 50H 41 50H H13 H13 H 0 1 N N N 4.438 -2.126 -17.120 5.153 -3.240 -1.237 H13 50H 42 50H H14 H14 H 0 1 N N N 3.034 1.165 -12.225 5.172 3.012 0.885 H14 50H 43 50H H15 H15 H 0 1 N N N 1.669 1.270 -13.388 4.563 2.254 2.376 H15 50H 44 50H H16 H16 H 0 1 N N N 1.678 -0.010 -12.127 6.302 2.207 2.000 H16 50H 45 50H H17 H17 H 0 1 N N N -4.827 5.872 -9.791 -0.423 -6.253 0.348 H17 50H 46 50H H18 H18 H 0 1 N N N -4.765 4.319 -10.555 -2.057 -5.863 0.377 H18 50H 47 50H H19 H19 H 0 1 N N N -1.965 -2.003 -16.063 0.944 3.441 -0.131 H19 50H 48 # 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 50H C29 O24 SING N N 1 50H N7 C12 SING Y N 2 50H N7 C3 DOUB Y N 3 50H C12 C14 DOUB Y N 4 50H C22 C20 DOUB Y N 5 50H C22 C17 SING Y N 6 50H C20 C18 SING Y N 7 50H N8 C17 SING N N 8 50H N8 C1 SING N N 9 50H C17 C15 DOUB Y N 10 50H C18 O24 SING N N 11 50H C18 C16 DOUB Y N 12 50H C3 C1 SING Y N 13 50H C3 N4 SING Y N 14 50H C14 N4 SING Y N 15 50H C1 N2 DOUB Y N 16 50H C15 C16 SING Y N 17 50H N4 C6 SING Y N 18 50H C16 O23 SING N N 19 50H N2 C5 SING Y N 20 50H O23 C28 SING N N 21 50H C6 C5 DOUB Y N 22 50H C5 C10 SING N N 23 50H C10 C13 DOUB Y N 24 50H C10 C25 SING Y N 25 50H C13 C11 SING Y N 26 50H C25 C27 DOUB Y N 27 50H C11 C26 DOUB Y N 28 50H C11 C9 SING N N 29 50H C27 C26 SING Y N 30 50H N21 C9 SING N N 31 50H C9 O19 DOUB N N 32 50H C6 H1 SING N N 33 50H C13 H2 SING N N 34 50H C20 H3 SING N N 35 50H C26 H4 SING N N 36 50H C27 H5 SING N N 37 50H C25 H6 SING N N 38 50H C22 H7 SING N N 39 50H C15 H8 SING N N 40 50H C12 H9 SING N N 41 50H C14 H10 SING N N 42 50H C29 H11 SING N N 43 50H C29 H12 SING N N 44 50H C29 H13 SING N N 45 50H C28 H14 SING N N 46 50H C28 H15 SING N N 47 50H C28 H16 SING N N 48 50H N21 H17 SING N N 49 50H N21 H18 SING N N 50 50H N8 H19 SING N N 51 # 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 50H SMILES ACDLabs 12.01 "n1c(cn3ccnc3c1Nc2ccc(OC)c(OC)c2)c4cc(C(=O)N)ccc4" 50H InChI InChI 1.03 "InChI=1S/C21H19N5O3/c1-28-17-7-6-15(11-18(17)29-2)24-20-21-23-8-9-26(21)12-16(25-20)13-4-3-5-14(10-13)19(22)27/h3-12H,1-2H3,(H2,22,27)(H,24,25)" 50H InChIKey InChI 1.03 QJHCMTUHZIJSPR-UHFFFAOYSA-N 50H SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(N)=O)cc1OC" 50H SMILES CACTVS 3.385 "COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(N)=O)cc1OC" 50H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)Nc2c3nccn3cc(n2)c4cccc(c4)C(=O)N" 50H SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)Nc2c3nccn3cc(n2)c4cccc(c4)C(=O)N" # 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 50H "SYSTEMATIC NAME" ACDLabs 12.01 "3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide" 50H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl]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 50H "Create component" 2015-07-07 RCSB 50H "Initial release" 2015-10-07 RCSB #