data_Q8J # _chem_comp.id Q8J _chem_comp.name "4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _chem_comp.pdbx_modified_date 2020-02-28 _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 434.534 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q8J _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 6UIP _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 Q8J C1 C1 C 0 1 N N N 65.684 -2.394 21.027 7.361 -1.506 1.806 C1 Q8J 1 Q8J C2 C2 C 0 1 N N N 63.398 -3.013 20.502 5.158 -1.993 0.928 C2 Q8J 2 Q8J C3 C3 C 0 1 N N N 62.738 -4.374 20.520 4.272 -1.862 -0.316 C3 Q8J 3 Q8J O1 O1 O 0 1 N N N 58.501 -10.576 28.566 -4.417 -4.340 -0.953 O1 Q8J 4 Q8J C11 C4 C 0 1 Y N N 57.404 -7.063 19.620 0.171 3.793 -1.711 C11 Q8J 5 Q8J C12 C5 C 0 1 Y N N 57.447 -9.348 22.602 -2.069 1.180 -0.196 C12 Q8J 6 Q8J C13 C6 C 0 1 Y N N 58.013 -9.521 23.835 -2.437 -0.095 -0.486 C13 Q8J 7 Q8J C14 C7 C 0 1 N N N 57.882 -11.006 25.842 -4.287 -1.689 0.081 C14 Q8J 8 Q8J C15 C8 C 0 1 N N N 56.787 -10.794 26.876 -3.357 -2.800 0.578 C15 Q8J 9 Q8J C16 C9 C 0 1 N N N 57.331 -11.296 28.188 -4.058 -4.151 0.417 C16 Q8J 10 Q8J C17 C10 C 0 1 N N N 59.542 -10.808 27.622 -5.323 -3.358 -1.459 C17 Q8J 11 Q8J C18 C11 C 0 1 N N N 59.161 -10.297 26.257 -4.673 -1.974 -1.374 C18 Q8J 12 Q8J C19 C12 C 0 1 Y N N 56.462 -11.135 23.723 -4.025 0.679 0.901 C19 Q8J 13 Q8J C20 C13 C 0 1 Y N N 55.573 -12.190 23.855 -5.116 0.915 1.728 C20 Q8J 14 Q8J C21 C14 C 0 1 Y N N 54.683 -11.843 21.785 -4.400 3.075 2.158 C21 Q8J 15 Q8J C22 C15 C 0 1 Y N N 55.516 -10.770 21.536 -3.297 2.934 1.362 C22 Q8J 16 Q8J C23 C16 C 0 1 Y N N 56.426 -10.405 22.524 -3.090 1.715 0.712 C23 Q8J 17 Q8J N N1 N 0 1 N N N 64.408 -2.892 21.571 6.414 -1.264 0.709 N Q8J 18 Q8J C C17 C 0 1 N N N 65.625 -0.981 20.501 8.733 -0.942 1.429 C Q8J 19 Q8J O O2 O 0 1 N N N 60.739 -5.739 23.158 1.911 -0.611 -0.825 O Q8J 20 Q8J C10 C18 C 0 1 Y N N 57.018 -8.044 20.507 -0.970 3.166 -1.260 C10 Q8J 21 Q8J C4 C19 C 0 1 N N N 63.292 -4.715 22.840 5.328 0.394 -0.730 C4 Q8J 22 Q8J C5 C20 C 0 1 N N N 64.604 -4.181 22.256 6.172 0.174 0.530 C5 Q8J 23 Q8J C6 C21 C 0 1 N N N 61.109 -5.416 22.035 2.895 0.103 -0.822 C6 Q8J 24 Q8J C7 C22 C 0 1 Y N N 59.319 -6.616 20.799 1.495 2.003 -1.086 C7 Q8J 25 Q8J C8 C23 C 0 1 Y N N 59.013 -7.600 21.742 0.397 1.303 -0.608 C8 Q8J 26 Q8J C9 C24 C 0 1 Y N N 57.828 -8.325 21.597 -0.868 1.889 -0.693 C9 Q8J 27 Q8J N1 N2 N 0 1 N N N 62.205 -4.633 21.858 4.116 -0.433 -0.630 N1 Q8J 28 Q8J N2 N3 N 0 1 N N N 60.460 -5.803 20.905 2.764 1.432 -1.009 N2 Q8J 29 Q8J N3 N4 N 0 1 Y N N 58.533 -6.347 19.747 1.351 3.210 -1.615 N3 Q8J 30 Q8J N4 N5 N 0 1 Y N N 57.448 -10.573 24.512 -3.596 -0.399 0.161 N4 Q8J 31 Q8J N5 N6 N 0 1 Y N N 54.695 -12.551 22.916 -5.263 2.085 2.317 N5 Q8J 32 Q8J H1 H1 H 0 1 N N N 65.989 -3.056 20.203 7.002 -1.015 2.711 H1 Q8J 33 Q8J H2 H2 H 0 1 N N N 66.438 -2.433 21.827 7.445 -2.578 1.983 H2 Q8J 34 Q8J H3 H3 H 0 1 N N N 63.888 -2.865 19.528 4.639 -1.573 1.789 H3 Q8J 35 Q8J H4 H4 H 0 1 N N N 62.629 -2.240 20.647 5.375 -3.045 1.110 H4 Q8J 36 Q8J H5 H5 H 0 1 N N N 61.918 -4.395 19.787 4.743 -2.372 -1.156 H5 Q8J 37 Q8J H6 H6 H 0 1 N N N 63.479 -5.146 20.263 3.295 -2.302 -0.118 H6 Q8J 38 Q8J H7 H7 H 0 1 N N N 56.763 -6.858 18.775 0.098 4.776 -2.153 H7 Q8J 39 Q8J H8 H8 H 0 1 N N N 58.808 -8.905 24.228 -1.892 -0.767 -1.133 H8 Q8J 40 Q8J H9 H9 H 0 1 N N N 58.097 -12.084 25.801 -5.185 -1.662 0.698 H9 Q8J 41 Q8J H10 H10 H 0 1 N N N 56.539 -9.725 26.952 -2.438 -2.795 -0.007 H10 Q8J 42 Q8J H11 H11 H 0 1 N N N 55.886 -11.361 26.597 -3.122 -2.635 1.630 H11 Q8J 43 Q8J H12 H12 H 0 1 N N N 56.564 -11.170 28.967 -4.956 -4.171 1.035 H12 Q8J 44 Q8J H13 H13 H 0 1 N N N 57.582 -12.362 28.089 -3.385 -4.950 0.730 H13 Q8J 45 Q8J H14 H14 H 0 1 N N N 59.736 -11.889 27.560 -5.561 -3.584 -2.499 H14 Q8J 46 Q8J H15 H15 H 0 1 N N N 60.453 -10.291 27.958 -6.238 -3.367 -0.867 H15 Q8J 47 Q8J H16 H16 H 0 1 N N N 59.963 -10.517 25.537 -5.378 -1.218 -1.718 H16 Q8J 48 Q8J H17 H17 H 0 1 N N N 58.992 -9.211 26.297 -3.780 -1.952 -1.998 H17 Q8J 49 Q8J H18 H18 H 0 1 N N N 55.592 -12.756 24.775 -5.847 0.137 1.889 H18 Q8J 50 Q8J H19 H19 H 0 1 N N N 53.979 -12.127 21.017 -4.570 4.012 2.665 H19 Q8J 51 Q8J H20 H20 H 0 1 N N N 55.463 -10.230 20.602 -2.599 3.749 1.238 H20 Q8J 52 Q8J H22 H22 H 0 1 N N N 66.614 -0.691 20.116 9.092 -1.433 0.525 H22 Q8J 53 Q8J H23 H23 H 0 1 N N N 64.884 -0.922 19.690 8.649 0.130 1.252 H23 Q8J 54 Q8J H24 H24 H 0 1 N N N 65.333 -0.299 21.314 9.435 -1.122 2.243 H24 Q8J 55 Q8J H25 H25 H 0 1 N N N 56.097 -8.587 20.355 -1.931 3.652 -1.342 H25 Q8J 56 Q8J H26 H26 H 0 1 N N N 63.023 -4.118 23.724 5.049 1.445 -0.805 H26 Q8J 57 Q8J H27 H27 H 0 1 N N N 63.431 -5.766 23.135 5.902 0.103 -1.610 H27 Q8J 58 Q8J H28 H28 H 0 1 N N N 64.997 -4.912 21.535 5.639 0.564 1.397 H28 Q8J 59 Q8J H29 H29 H 0 1 N N N 65.329 -4.045 23.072 7.125 0.693 0.425 H29 Q8J 60 Q8J H30 H30 H 0 1 N N N 59.680 -7.797 22.568 0.519 0.320 -0.178 H30 Q8J 61 Q8J H31 H31 H 0 1 N N N 60.841 -5.468 20.043 3.553 1.990 -1.090 H31 Q8J 62 # # 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 Q8J C11 N3 DOUB Y N 1 Q8J C11 C10 SING Y N 2 Q8J N3 C7 SING Y N 3 Q8J C C1 SING N N 4 Q8J C2 C3 SING N N 5 Q8J C2 N SING N N 6 Q8J C10 C9 DOUB Y N 7 Q8J C3 N1 SING N N 8 Q8J C7 N2 SING N N 9 Q8J C7 C8 DOUB Y N 10 Q8J N2 C6 SING N N 11 Q8J C1 N SING N N 12 Q8J C22 C21 DOUB Y N 13 Q8J C22 C23 SING Y N 14 Q8J N C5 SING N N 15 Q8J C9 C8 SING Y N 16 Q8J C9 C12 SING N N 17 Q8J C21 N5 SING Y N 18 Q8J N1 C6 SING N N 19 Q8J N1 C4 SING N N 20 Q8J C6 O DOUB N N 21 Q8J C5 C4 SING N N 22 Q8J C23 C12 SING Y N 23 Q8J C23 C19 DOUB Y N 24 Q8J C12 C13 DOUB Y N 25 Q8J N5 C20 DOUB Y N 26 Q8J C19 C20 SING Y N 27 Q8J C19 N4 SING Y N 28 Q8J C13 N4 SING Y N 29 Q8J N4 C14 SING N N 30 Q8J C14 C18 SING N N 31 Q8J C14 C15 SING N N 32 Q8J C18 C17 SING N N 33 Q8J C15 C16 SING N N 34 Q8J C17 O1 SING N N 35 Q8J C16 O1 SING N N 36 Q8J C1 H1 SING N N 37 Q8J C1 H2 SING N N 38 Q8J C2 H3 SING N N 39 Q8J C2 H4 SING N N 40 Q8J C3 H5 SING N N 41 Q8J C3 H6 SING N N 42 Q8J C11 H7 SING N N 43 Q8J C13 H8 SING N N 44 Q8J C14 H9 SING N N 45 Q8J C15 H10 SING N N 46 Q8J C15 H11 SING N N 47 Q8J C16 H12 SING N N 48 Q8J C16 H13 SING N N 49 Q8J C17 H14 SING N N 50 Q8J C17 H15 SING N N 51 Q8J C18 H16 SING N N 52 Q8J C18 H17 SING N N 53 Q8J C20 H18 SING N N 54 Q8J C21 H19 SING N N 55 Q8J C22 H20 SING N N 56 Q8J C H22 SING N N 57 Q8J C H23 SING N N 58 Q8J C H24 SING N N 59 Q8J C10 H25 SING N N 60 Q8J C4 H26 SING N N 61 Q8J C4 H27 SING N N 62 Q8J C5 H28 SING N N 63 Q8J C5 H29 SING N N 64 Q8J C8 H30 SING N N 65 Q8J N2 H31 SING N N 66 # # 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 Q8J SMILES ACDLabs 12.01 "C(N1CCN(CC1)C(=O)Nc5cc(c3cn(C2CCOCC2)c4cnccc34)ccn5)C" Q8J InChI InChI 1.03 "InChI=1S/C24H30N6O2/c1-2-28-9-11-29(12-10-28)24(31)27-23-15-18(3-8-26-23)21-17-30(19-5-13-32-14-6-19)22-16-25-7-4-20(21)22/h3-4,7-8,15-17,19H,2,5-6,9-14H2,1H3,(H,26,27,31)" Q8J InChIKey InChI 1.03 SAZIAQSVBIWIDU-UHFFFAOYSA-N Q8J SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(C4CCOCC4)c5cnccc35" Q8J SMILES CACTVS 3.385 "CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(C4CCOCC4)c5cnccc35" Q8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(c4c3ccnc4)C5CCOCC5" Q8J SMILES "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(c4c3ccnc4)C5CCOCC5" # # 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 Q8J "SYSTEMATIC NAME" ACDLabs 12.01 "4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide" Q8J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-ethyl-~{N}-[4-[1-(oxan-4-yl)pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl]piperazine-1-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 Q8J "Create component" 2019-10-03 RCSB Q8J "Initial release" 2020-03-04 RCSB ##