data_5EW # _chem_comp.id 5EW _chem_comp.name "6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 Cl N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-17 _chem_comp.pdbx_modified_date 2016-06-10 _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 485.968 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5EW _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 5DSX _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 5EW C1 C1 C 0 1 Y N N 37.305 -6.108 12.080 4.652 -0.548 0.146 C1 5EW 1 5EW C3 C2 C 0 1 Y N N 35.602 -5.967 10.274 2.726 0.901 0.060 C3 5EW 2 5EW C12 C3 C 0 1 Y N N 33.365 -9.865 10.254 -1.745 1.400 0.359 C12 5EW 3 5EW C13 C4 C 0 1 Y N N 32.346 -10.100 11.177 -2.366 0.255 -0.124 C13 5EW 4 5EW C14 C5 C 0 1 Y N N 32.437 -11.173 12.060 -3.303 -0.386 0.692 C14 5EW 5 5EW C15 C6 C 0 1 Y N N 33.552 -12.018 12.030 -3.577 0.146 1.952 C15 5EW 6 5EW C17 C7 C 0 1 Y N N 34.466 -10.734 10.276 -2.075 1.865 1.628 C17 5EW 7 5EW C20 C8 C 0 1 Y N N 39.044 -6.029 13.706 5.951 -0.770 -1.745 C20 5EW 8 5EW C21 C9 C 0 1 Y N N 38.799 -7.349 14.076 6.824 -1.580 -1.043 C21 5EW 9 5EW C22 C10 C 0 1 Y N N 37.737 -8.021 13.443 6.549 -1.848 0.300 C22 5EW 10 5EW C24 C11 C 0 1 N N N 31.330 -9.732 8.026 -2.447 3.641 -1.577 C24 5EW 11 5EW C25 C12 C 0 1 N N N 31.310 -11.400 13.029 -3.995 -1.610 0.226 C25 5EW 12 5EW C26 C13 C 0 1 N N N 31.518 -10.936 14.418 -4.876 -1.561 -0.882 C26 5EW 13 5EW C28 C14 C 0 1 N N N 29.326 -11.707 14.956 -5.293 -3.866 -0.664 C28 5EW 14 5EW C29 C15 C 0 1 N N N 29.118 -12.159 13.703 -4.455 -3.959 0.396 C29 5EW 15 5EW C30 C16 C 0 1 N N N 30.151 -12.001 12.662 -3.786 -2.823 0.863 C30 5EW 16 5EW N2 N1 N 0 1 N N N 36.600 -5.474 11.079 3.531 -0.007 0.756 N2 5EW 17 5EW C4 C17 C 0 1 Y N N 35.041 -7.275 10.378 1.359 0.916 0.278 C4 5EW 18 5EW C5 C18 C 0 1 Y N N 33.951 -7.615 9.546 0.560 1.819 -0.413 C5 5EW 19 5EW C6 C19 C 0 1 Y N N 33.484 -6.698 8.607 1.154 2.707 -1.329 C6 5EW 20 5EW C7 C20 C 0 1 Y N N 34.059 -5.424 8.441 2.535 2.678 -1.536 C7 5EW 21 5EW C8 C21 C 0 1 Y N N 35.084 -5.059 9.316 3.307 1.789 -0.845 C8 5EW 22 5EW C9 C22 C 0 1 Y N N 32.344 -7.418 7.949 0.060 3.511 -1.881 C9 5EW 23 5EW C10 C23 C 0 1 Y N N 32.298 -8.646 8.483 -1.073 3.087 -1.301 C10 5EW 24 5EW N11 N2 N 0 1 Y N N 33.248 -8.780 9.416 -0.795 2.074 -0.419 N11 5EW 25 5EW N16 N3 N 0 1 Y N N 34.535 -11.766 11.149 -2.965 1.235 2.371 N16 5EW 26 5EW CL CL1 CL 0 0 N N N 35.811 -10.539 9.176 -1.306 3.295 2.242 CL 5EW 27 5EW N19 N4 N 0 1 Y N N 38.304 -5.458 12.730 4.888 -0.276 -1.129 N19 5EW 28 5EW N23 N5 N 0 1 Y N N 37.033 -7.369 12.467 5.463 -1.319 0.854 N23 5EW 29 5EW N27 N6 N 0 1 N N N 30.500 -11.110 15.322 -5.497 -2.682 -1.295 N27 5EW 30 5EW O31 O1 O 0 1 N N N 32.607 -10.431 14.705 -5.071 -0.505 -1.461 O31 5EW 31 5EW C32 C24 C 0 1 N N N 30.672 -10.662 16.719 -6.407 -2.623 -2.441 C32 5EW 32 5EW C33 C25 C 0 1 N N N 29.841 -12.513 11.264 -2.851 -2.916 2.041 C33 5EW 33 5EW N34 N7 N 0 1 N N N 37.471 -9.337 13.709 7.395 -2.655 1.043 N34 5EW 34 5EW C35 C26 C 0 1 N N N 36.282 -10.056 13.282 8.589 -3.233 0.421 C35 5EW 35 5EW H1 H1 H 0 1 N N N 31.485 -9.449 11.207 -2.131 -0.131 -1.106 H1 5EW 36 5EW H2 H2 H 0 1 N N N 33.621 -12.859 12.704 -4.299 -0.340 2.591 H2 5EW 37 5EW H3 H3 H 0 1 N N N 39.822 -5.464 14.197 6.135 -0.543 -2.784 H3 5EW 38 5EW H4 H4 H 0 1 N N N 39.404 -7.840 14.824 7.698 -1.995 -1.521 H4 5EW 39 5EW H5 H5 H 0 1 N N N 31.783 -10.306 7.204 -2.905 3.085 -2.395 H5 5EW 40 5EW H6 H6 H 0 1 N N N 31.112 -10.406 8.867 -3.063 3.547 -0.683 H6 5EW 41 5EW H7 H7 H 0 1 N N N 30.396 -9.267 7.677 -2.366 4.692 -1.853 H7 5EW 42 5EW H8 H8 H 0 1 N N N 28.543 -11.820 15.691 -5.805 -4.750 -1.015 H8 5EW 43 5EW H9 H9 H 0 1 N N N 28.184 -12.643 13.459 -4.307 -4.911 0.885 H9 5EW 44 5EW H10 H10 H 0 1 N N N 36.851 -4.520 10.916 3.305 -0.258 1.665 H10 5EW 45 5EW H11 H11 H 0 1 N N N 35.442 -7.992 11.080 0.916 0.228 0.983 H11 5EW 46 5EW H12 H12 H 0 1 N N N 33.720 -4.753 7.665 2.991 3.360 -2.238 H12 5EW 47 5EW H13 H13 H 0 1 N N N 35.492 -4.061 9.262 4.375 1.768 -1.006 H13 5EW 48 5EW H14 H14 H 0 1 N N N 31.686 -7.022 7.190 0.149 4.298 -2.616 H14 5EW 49 5EW H15 H15 H 0 1 N N N 29.758 -10.883 17.291 -5.848 -2.810 -3.359 H15 5EW 50 5EW H16 H16 H 0 1 N N N 31.524 -11.191 17.171 -7.183 -3.379 -2.329 H16 5EW 51 5EW H17 H17 H 0 1 N N N 30.862 -9.579 16.736 -6.865 -1.635 -2.491 H17 5EW 52 5EW H18 H18 H 0 1 N N N 28.833 -12.953 11.249 -3.407 -2.739 2.961 H18 5EW 53 5EW H19 H19 H 0 1 N N N 29.887 -11.678 10.549 -2.404 -3.910 2.072 H19 5EW 54 5EW H20 H20 H 0 1 N N N 30.579 -13.278 10.982 -2.065 -2.167 1.942 H20 5EW 55 5EW H21 H21 H 0 1 N N N 37.484 -9.414 14.706 7.197 -2.837 1.975 H21 5EW 56 5EW H22 H22 H 0 1 N N N 36.335 -11.096 13.636 9.236 -2.433 0.062 H22 5EW 57 5EW H23 H23 H 0 1 N N N 35.389 -9.570 13.703 9.126 -3.833 1.155 H23 5EW 58 5EW H24 H24 H 0 1 N N N 36.222 -10.046 12.184 8.292 -3.864 -0.417 H24 5EW 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 5EW C9 C10 DOUB Y N 1 5EW C9 C6 SING Y N 2 5EW C24 C10 SING N N 3 5EW C7 C6 DOUB Y N 4 5EW C7 C8 SING Y N 5 5EW C10 N11 SING Y N 6 5EW C6 C5 SING Y N 7 5EW CL C17 SING N N 8 5EW C8 C3 DOUB Y N 9 5EW N11 C5 SING Y N 10 5EW N11 C12 SING N N 11 5EW C5 C4 DOUB Y N 12 5EW C12 C17 DOUB Y N 13 5EW C12 C13 SING Y N 14 5EW C3 C4 SING Y N 15 5EW C3 N2 SING N N 16 5EW C17 N16 SING Y N 17 5EW N2 C1 SING N N 18 5EW N16 C15 DOUB Y N 19 5EW C13 C14 DOUB Y N 20 5EW C33 C30 SING N N 21 5EW C15 C14 SING Y N 22 5EW C14 C25 SING N N 23 5EW C1 N23 DOUB Y N 24 5EW C1 N19 SING Y N 25 5EW N23 C22 SING Y N 26 5EW C30 C25 DOUB N N 27 5EW C30 C29 SING N N 28 5EW N19 C20 DOUB Y N 29 5EW C25 C26 SING N N 30 5EW C35 N34 SING N N 31 5EW C22 N34 SING N N 32 5EW C22 C21 DOUB Y N 33 5EW C29 C28 DOUB N N 34 5EW C20 C21 SING Y N 35 5EW C26 O31 DOUB N N 36 5EW C26 N27 SING N N 37 5EW C28 N27 SING N N 38 5EW N27 C32 SING N N 39 5EW C13 H1 SING N N 40 5EW C15 H2 SING N N 41 5EW C20 H3 SING N N 42 5EW C21 H4 SING N N 43 5EW C24 H5 SING N N 44 5EW C24 H6 SING N N 45 5EW C24 H7 SING N N 46 5EW C28 H8 SING N N 47 5EW C29 H9 SING N N 48 5EW N2 H10 SING N N 49 5EW C4 H11 SING N N 50 5EW C7 H12 SING N N 51 5EW C8 H13 SING N N 52 5EW C9 H14 SING N N 53 5EW C32 H15 SING N N 54 5EW C32 H16 SING N N 55 5EW C32 H17 SING N N 56 5EW C33 H18 SING N N 57 5EW C33 H19 SING N N 58 5EW C33 H20 SING N N 59 5EW N34 H21 SING N N 60 5EW C35 H22 SING N N 61 5EW C35 H23 SING N N 62 5EW C35 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 5EW SMILES ACDLabs 12.01 "c1(nc(ccn1)NC)Nc2cc5c(cc2)cc(C)n5c3c(ncc(c3)C=4C(=O)N(C=CC=4C)C)Cl" 5EW InChI InChI 1.03 "InChI=1S/C26H24ClN7O/c1-15-8-10-33(4)25(35)23(15)18-12-21(24(27)30-14-18)34-16(2)11-17-5-6-19(13-20(17)34)31-26-29-9-7-22(28-3)32-26/h5-14H,1-4H3,(H2,28,29,31,32)" 5EW InChIKey InChI 1.03 UFLRBTMJLDXXGQ-UHFFFAOYSA-N 5EW SMILES_CANONICAL CACTVS 3.385 "CNc1ccnc(Nc2ccc3cc(C)n(c4cc(cnc4Cl)C5=C(C)C=CN(C)C5=O)c3c2)n1" 5EW SMILES CACTVS 3.385 "CNc1ccnc(Nc2ccc3cc(C)n(c4cc(cnc4Cl)C5=C(C)C=CN(C)C5=O)c3c2)n1" 5EW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2ccc(cc2n1c3cc(cnc3Cl)C4=C(C=CN(C4=O)C)C)Nc5nccc(n5)NC" 5EW SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2ccc(cc2n1c3cc(cnc3Cl)C4=C(C=CN(C4=O)C)C)Nc5nccc(n5)NC" # 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 5EW "SYSTEMATIC NAME" ACDLabs 12.01 "6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one" 5EW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[6-chloranyl-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]pyridin-3-yl]-1,4-dimethyl-pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5EW "Create component" 2015-09-17 EBI 5EW "Initial release" 2016-06-15 RCSB #