data_KQ7 # _chem_comp.id KQ7 _chem_comp.name ;N-(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)-6-({2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}amino)py ridine-3-carboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H37 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine-4-carboxa mide ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 543.660 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KQ7 _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 3KQ7 _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 KQ7 C1 C1 C 0 1 N N N 17.065 16.417 21.733 9.241 3.034 0.105 C1 KQ7 1 KQ7 N2 N2 N 0 1 N N N 16.957 15.242 22.595 8.543 1.877 -0.475 N2 KQ7 2 KQ7 C3 C3 C 0 1 N N N 17.910 14.163 22.275 9.419 0.697 -0.498 C3 KQ7 3 KQ7 C4 C4 C 0 1 N N N 17.693 13.818 20.793 10.675 1.017 -1.315 C4 KQ7 4 KQ7 O5 O5 O 0 1 N N N 17.902 14.964 19.945 11.323 2.162 -0.755 O5 KQ7 5 KQ7 C6 C6 C 0 1 N N N 16.954 16.023 20.238 10.498 3.329 -0.717 C6 KQ7 6 KQ7 C7 C7 C 0 1 Y N N 16.785 15.516 23.964 7.365 1.610 0.213 C7 KQ7 7 KQ7 N8 N8 N 0 1 Y N N 16.299 16.726 24.322 7.021 2.368 1.242 N8 KQ7 8 KQ7 C9 C9 C 0 1 Y N N 16.080 17.125 25.602 5.914 2.155 1.926 C9 KQ7 9 KQ7 C10 C10 C 0 1 Y N N 16.382 16.214 26.629 5.061 1.123 1.595 C10 KQ7 10 KQ7 C11 C11 C 0 1 Y N N 16.947 14.947 26.263 5.381 0.293 0.513 C11 KQ7 11 KQ7 C12 C12 C 0 1 Y N N 17.174 14.562 24.948 6.557 0.552 -0.191 C12 KQ7 12 KQ7 C13 C13 C 0 1 N N N 17.342 13.901 27.305 4.492 -0.826 0.124 C13 KQ7 13 KQ7 O14 O14 O 0 1 N N N 18.243 13.083 27.035 4.786 -1.536 -0.817 O14 KQ7 14 KQ7 N15 N15 N 0 1 N N N 16.682 13.924 28.453 3.357 -1.056 0.814 N15 KQ7 15 KQ7 C16 C16 C 0 1 Y N N 16.754 12.985 29.522 2.466 -2.044 0.384 C16 KQ7 16 KQ7 C17 C17 C 0 1 Y N N 15.614 12.875 30.364 2.948 -3.219 -0.179 C17 KQ7 17 KQ7 C18 C18 C 0 1 Y N N 15.654 11.963 31.473 2.068 -4.195 -0.604 C18 KQ7 18 KQ7 C19 C19 C 0 1 Y N N 16.797 11.121 31.657 0.706 -4.007 -0.471 C19 KQ7 19 KQ7 C20 C20 C 0 1 Y N N 17.933 11.250 30.805 0.217 -2.834 0.092 C20 KQ7 20 KQ7 C21 C21 C 0 1 Y N N 17.898 12.181 29.718 1.098 -1.854 0.524 C21 KQ7 21 KQ7 C22 C22 C 0 1 N N N 16.801 10.151 32.822 -0.251 -5.074 -0.937 C22 KQ7 22 KQ7 N23 N23 N 0 1 N N N 19.028 10.406 31.016 -1.162 -2.644 0.226 N23 KQ7 23 KQ7 C24 C24 C 0 1 N N N 20.068 10.935 31.682 -1.682 -1.403 0.148 C24 KQ7 24 KQ7 O25 O25 O 0 1 N N N 20.125 12.114 31.984 -0.946 -0.440 0.052 O25 KQ7 25 KQ7 C26 C26 C 0 1 Y N N 21.225 10.053 32.009 -3.145 -1.213 0.181 C26 KQ7 26 KQ7 C27 C27 C 0 1 Y N N 22.124 10.489 32.985 -3.697 0.075 0.101 C27 KQ7 27 KQ7 C28 C28 C 0 1 Y N N 23.222 9.651 33.311 -5.059 0.205 0.134 C28 KQ7 28 KQ7 C29 C29 C 0 1 Y N N 23.335 8.436 32.643 -5.852 -0.936 0.245 C29 KQ7 29 KQ7 N30 N30 N 0 1 Y N N 22.381 8.046 31.728 -5.305 -2.142 0.319 N30 KQ7 30 KQ7 C31 C31 C 0 1 Y N N 21.305 8.822 31.387 -4.000 -2.311 0.285 C31 KQ7 31 KQ7 N32 N32 N 0 1 N N N 24.372 7.555 32.907 -7.230 -0.809 0.279 N32 KQ7 32 KQ7 C33 C33 C 0 1 N N N 25.384 7.890 33.928 -7.845 0.519 0.198 C33 KQ7 33 KQ7 C34 C34 C 0 1 N N N 26.832 7.929 33.382 -9.368 0.379 0.257 C34 KQ7 34 KQ7 C35 C35 C 0 1 N N S 27.264 8.993 32.378 -10.005 1.769 0.322 C35 KQ7 35 KQ7 C36 C36 C 0 1 N N N 26.474 8.904 31.050 -11.538 1.651 0.512 C36 KQ7 36 KQ7 C37 C37 C 0 1 N N N 27.441 9.274 29.914 -12.030 3.004 -0.065 C37 KQ7 37 KQ7 C38 C38 C 0 1 N N N 28.809 9.428 30.599 -11.056 3.258 -1.235 C38 KQ7 38 KQ7 N39 N39 N 0 1 N N N 28.682 8.783 31.933 -9.837 2.473 -0.967 N39 KQ7 39 KQ7 C40 C40 C 0 1 N N N 29.764 9.137 32.908 -8.649 3.337 -0.944 C40 KQ7 40 KQ7 H1 H1 H 0 1 N N N 16.253 17.117 21.979 8.583 3.902 0.089 H1 KQ7 41 KQ7 H1A H1A H 0 1 N N N 18.040 16.897 21.904 9.523 2.810 1.134 H1A KQ7 42 KQ7 H3 H3 H 0 1 N N N 18.944 14.499 22.445 9.705 0.436 0.521 H3 KQ7 43 KQ7 H3A H3A H 0 1 N N N 17.722 13.283 22.907 8.891 -0.140 -0.955 H3A KQ7 44 KQ7 H4 H4 H 0 1 N N N 18.405 13.030 20.505 11.353 0.164 -1.287 H4 KQ7 45 KQ7 H4A H4A H 0 1 N N N 16.660 13.463 20.660 10.394 1.226 -2.347 H4A KQ7 46 KQ7 H6 H6 H 0 1 N N N 15.934 15.671 20.027 10.212 3.606 -1.732 H6 KQ7 47 KQ7 H6A H6A H 0 1 N N N 17.177 16.899 19.611 11.049 4.150 -0.257 H6A KQ7 48 KQ7 H9 H9 H 0 1 N N N 15.688 18.107 25.823 5.672 2.798 2.760 H9 KQ7 49 KQ7 H10 H10 H 0 1 N N N 16.194 16.461 27.664 4.157 0.957 2.163 H10 KQ7 50 KQ7 H12 H12 H 0 1 N N N 17.613 13.610 24.690 6.838 -0.062 -1.034 H12 KQ7 51 KQ7 HN15 HN15 H 0 0 N N N 16.057 14.694 28.586 3.159 -0.537 1.610 HN15 KQ7 52 KQ7 H17 H17 H 0 1 N N N 14.732 13.468 30.173 4.012 -3.369 -0.285 H17 KQ7 53 KQ7 H18 H18 H 0 1 N N N 14.826 11.913 32.165 2.445 -5.107 -1.042 H18 KQ7 54 KQ7 H21 H21 H 0 1 N N N 18.743 12.268 29.051 0.721 -0.943 0.965 H21 KQ7 55 KQ7 H22 H22 H 0 1 N N N 16.393 9.183 32.495 -0.450 -5.766 -0.118 H22 KQ7 56 KQ7 H22A H22A H 0 0 N N N 17.832 10.012 33.180 -1.184 -4.611 -1.257 H22A KQ7 57 KQ7 H22B H22B H 0 0 N N N 16.181 10.554 33.637 0.190 -5.618 -1.772 H22B KQ7 58 KQ7 HN23 HN23 H 0 0 N N N 19.036 9.461 30.689 -1.745 -3.405 0.375 HN23 KQ7 59 KQ7 H27 H27 H 0 1 N N N 21.987 11.440 33.479 -3.061 0.944 0.015 H27 KQ7 60 KQ7 H28 H28 H 0 1 N N N 23.947 9.947 34.054 -5.515 1.182 0.075 H28 KQ7 61 KQ7 H31 H31 H 0 1 N N N 20.564 8.491 30.675 -3.587 -3.308 0.343 H31 KQ7 62 KQ7 HN32 HN32 H 0 0 N N N 23.943 6.705 33.211 -7.789 -1.598 0.356 HN32 KQ7 63 KQ7 H33 H33 H 0 1 N N N 25.145 8.885 34.332 -7.504 1.129 1.034 H33 KQ7 64 KQ7 H33A H33A H 0 0 N N N 25.338 7.126 34.718 -7.560 0.995 -0.740 H33A KQ7 65 KQ7 H34 H34 H 0 1 N N N 27.480 8.065 34.260 -9.720 -0.140 -0.635 H34 KQ7 66 KQ7 H34A H34A H 0 0 N N N 26.989 6.963 32.881 -9.647 -0.190 1.143 H34A KQ7 67 KQ7 H35 H35 H 0 1 N N N 27.103 9.945 32.906 -9.566 2.349 1.134 H35 KQ7 68 KQ7 H36 H36 H 0 1 N N N 26.091 7.883 30.904 -11.939 0.814 -0.059 H36 KQ7 69 KQ7 H36A H36A H 0 0 N N N 25.624 9.602 31.067 -11.795 1.560 1.568 H36A KQ7 70 KQ7 H37 H37 H 0 1 N N N 27.469 8.487 29.146 -13.054 2.919 -0.427 H37 KQ7 71 KQ7 H37A H37A H 0 0 N N N 27.136 10.211 29.424 -11.949 3.794 0.682 H37A KQ7 72 KQ7 H38 H38 H 0 1 N N N 29.595 8.938 30.006 -11.509 2.932 -2.171 H38 KQ7 73 KQ7 H38A H38A H 0 0 N N N 29.069 10.491 30.707 -10.810 4.319 -1.289 H38A KQ7 74 KQ7 H40 H40 H 0 1 N N N 30.746 8.935 32.456 -7.753 2.721 -0.874 H40 KQ7 75 KQ7 H40A H40A H 0 0 N N N 29.691 10.204 33.165 -8.613 3.929 -1.859 H40A KQ7 76 KQ7 H40B H40B H 0 0 N N N 29.649 8.532 33.819 -8.701 4.003 -0.082 H40B KQ7 77 # # 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 KQ7 C1 N2 SING N N 1 KQ7 C1 C6 SING N N 2 KQ7 N2 C3 SING N N 3 KQ7 N2 C7 SING N N 4 KQ7 C3 C4 SING N N 5 KQ7 C4 O5 SING N N 6 KQ7 O5 C6 SING N N 7 KQ7 C7 N8 DOUB Y N 8 KQ7 C7 C12 SING Y N 9 KQ7 N8 C9 SING Y N 10 KQ7 C9 C10 DOUB Y N 11 KQ7 C10 C11 SING Y N 12 KQ7 C11 C12 DOUB Y N 13 KQ7 C11 C13 SING N N 14 KQ7 C13 O14 DOUB N N 15 KQ7 C13 N15 SING N N 16 KQ7 N15 C16 SING N N 17 KQ7 C16 C17 DOUB Y N 18 KQ7 C16 C21 SING Y N 19 KQ7 C17 C18 SING Y N 20 KQ7 C18 C19 DOUB Y N 21 KQ7 C19 C20 SING Y N 22 KQ7 C19 C22 SING N N 23 KQ7 C20 C21 DOUB Y N 24 KQ7 C20 N23 SING N N 25 KQ7 N23 C24 SING N N 26 KQ7 C24 O25 DOUB N N 27 KQ7 C24 C26 SING N N 28 KQ7 C26 C27 DOUB Y N 29 KQ7 C26 C31 SING Y N 30 KQ7 C27 C28 SING Y N 31 KQ7 C28 C29 DOUB Y N 32 KQ7 C29 N30 SING Y N 33 KQ7 C29 N32 SING N N 34 KQ7 N30 C31 DOUB Y N 35 KQ7 N32 C33 SING N N 36 KQ7 C33 C34 SING N N 37 KQ7 C34 C35 SING N N 38 KQ7 C35 C36 SING N N 39 KQ7 C35 N39 SING N N 40 KQ7 C36 C37 SING N N 41 KQ7 C37 C38 SING N N 42 KQ7 C38 N39 SING N N 43 KQ7 N39 C40 SING N N 44 KQ7 C1 H1 SING N N 45 KQ7 C1 H1A SING N N 46 KQ7 C3 H3 SING N N 47 KQ7 C3 H3A SING N N 48 KQ7 C4 H4 SING N N 49 KQ7 C4 H4A SING N N 50 KQ7 C6 H6 SING N N 51 KQ7 C6 H6A SING N N 52 KQ7 C9 H9 SING N N 53 KQ7 C10 H10 SING N N 54 KQ7 C12 H12 SING N N 55 KQ7 N15 HN15 SING N N 56 KQ7 C17 H17 SING N N 57 KQ7 C18 H18 SING N N 58 KQ7 C21 H21 SING N N 59 KQ7 C22 H22 SING N N 60 KQ7 C22 H22A SING N N 61 KQ7 C22 H22B SING N N 62 KQ7 N23 HN23 SING N N 63 KQ7 C27 H27 SING N N 64 KQ7 C28 H28 SING N N 65 KQ7 C31 H31 SING N N 66 KQ7 N32 HN32 SING N N 67 KQ7 C33 H33 SING N N 68 KQ7 C33 H33A SING N N 69 KQ7 C34 H34 SING N N 70 KQ7 C34 H34A SING N N 71 KQ7 C35 H35 SING N N 72 KQ7 C36 H36 SING N N 73 KQ7 C36 H36A SING N N 74 KQ7 C37 H37 SING N N 75 KQ7 C37 H37A SING N N 76 KQ7 C38 H38 SING N N 77 KQ7 C38 H38A SING N N 78 KQ7 C40 H40 SING N N 79 KQ7 C40 H40A SING N N 80 KQ7 C40 H40B SING N N 81 # # 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 KQ7 SMILES_CANONICAL CACTVS 3.352 "CN1CCC[C@H]1CCNc2ccc(cn2)C(=O)Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C" KQ7 SMILES CACTVS 3.352 "CN1CCC[CH]1CCNc2ccc(cn2)C(=O)Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C" KQ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1NC(=O)c2ccc(nc2)NCC[C@@H]3CCC[N@]3C)NC(=O)c4ccnc(c4)N5CCOCC5" KQ7 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1NC(=O)c2ccc(nc2)NCCC3CCCN3C)NC(=O)c4ccnc(c4)N5CCOCC5" KQ7 InChI InChI 1.03 "InChI=1S/C30H37N7O3/c1-21-5-7-24(34-29(38)22-9-11-32-28(18-22)37-14-16-40-17-15-37)19-26(21)35-30(39)23-6-8-27(33-20-23)31-12-10-25-4-3-13-36(25)2/h5-9,11,18-20,25H,3-4,10,12-17H2,1-2H3,(H,31,33)(H,34,38)(H,35,39)/t25-/m0/s1" KQ7 InChIKey InChI 1.03 DVPVWRYIDHDOOO-VWLOTQADSA-N # _pdbx_chem_comp_identifier.comp_id KQ7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "N-[4-methyl-3-[[6-[2-[(1R,2S)-1-methylpyrrolidin-2-yl]ethylamino]pyridin-3-yl]carbonylamino]phenyl]-2-morpholin-4-yl-pyridine-4-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 KQ7 "Create component" 2009-11-18 RCSB KQ7 "Modify aromatic_flag" 2011-06-04 RCSB KQ7 "Modify descriptor" 2011-06-04 RCSB KQ7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KQ7 _pdbx_chem_comp_synonyms.name "N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine-4-carboxamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##