data_G3Z # _chem_comp.id G3Z _chem_comp.name "1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-12 _chem_comp.pdbx_modified_date 2017-04-21 _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 384.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G3Z _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 5MMP _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 G3Z O1 O1 O 0 1 N N N 46.307 -16.206 -9.838 -3.540 -2.799 0.025 O1 G3Z 1 G3Z C2 C1 C 0 1 N N N 47.316 -15.762 -10.398 -4.170 -1.760 0.031 C2 G3Z 2 G3Z N4 N1 N 0 1 N N N 48.010 -14.758 -9.865 -5.513 -1.785 0.147 N4 G3Z 3 G3Z C6 C2 C 0 1 N N N 47.696 -14.038 -8.641 -6.213 -3.066 0.265 C6 G3Z 4 G3Z C9 C3 C 0 1 N N N 48.332 -12.656 -8.724 -7.718 -2.816 0.382 C9 G3Z 5 G3Z N3 N2 N 0 1 N N N 47.789 -16.241 -11.559 -3.525 -0.581 -0.073 N3 G3Z 6 G3Z C5 C4 C 0 1 Y N N 47.099 -17.062 -12.390 -2.131 -0.548 -0.089 C5 G3Z 7 G3Z C8 C5 C 0 1 Y N N 46.165 -18.008 -11.924 -1.485 0.673 -0.083 C8 G3Z 8 G3Z C11 C6 C 0 1 Y N N 45.500 -18.830 -12.845 -0.083 0.689 -0.099 C11 G3Z 9 G3Z C13 C7 C 0 1 Y N N 44.545 -19.783 -12.437 0.653 1.895 -0.095 C13 G3Z 10 G3Z C15 C8 C 0 1 Y N N 44.123 -19.983 -11.011 -0.050 3.197 -0.072 C15 G3Z 11 G3Z C20 C9 C 0 1 Y N N 43.856 -21.261 -10.493 0.299 4.187 0.855 C20 G3Z 12 G3Z C23 C10 C 0 1 Y N N 43.410 -21.385 -9.169 -0.382 5.386 0.841 C23 G3Z 13 G3Z N26 N3 N 0 1 Y N N 43.213 -20.293 -8.404 -1.349 5.606 -0.029 N26 G3Z 14 G3Z C22 C11 C 0 1 Y N N 43.444 -19.048 -8.880 -1.710 4.700 -0.919 C22 G3Z 15 G3Z C19 C12 C 0 1 Y N N 43.875 -18.861 -10.197 -1.078 3.476 -0.980 C19 G3Z 16 G3Z C16 C13 C 0 1 Y N N 43.919 -20.578 -13.408 2.038 1.849 -0.112 C16 G3Z 17 G3Z C18 C14 C 0 1 Y N N 44.214 -20.434 -14.768 2.709 0.635 -0.134 C18 G3Z 18 G3Z C14 C15 C 0 1 Y N N 45.151 -19.484 -15.190 2.016 -0.561 -0.138 C14 G3Z 19 G3Z C12 C16 C 0 1 Y N N 45.803 -18.703 -14.213 0.605 -0.552 -0.121 C12 G3Z 20 G3Z C10 C17 C 0 1 Y N N 46.749 -17.741 -14.609 -0.141 -1.737 -0.124 C10 G3Z 21 G3Z N7 N4 N 0 1 Y N N 47.368 -16.974 -13.707 -1.453 -1.692 -0.104 N7 G3Z 22 G3Z N17 N5 N 0 1 N N N 45.448 -19.302 -16.518 2.706 -1.767 -0.160 N17 G3Z 23 G3Z C21 C18 C 0 1 Y N N 45.190 -20.137 -17.577 4.096 -1.779 -0.014 C21 G3Z 24 G3Z C25 C19 C 0 1 Y N N 45.415 -21.515 -17.497 4.715 -0.960 0.927 C25 G3Z 25 G3Z C28 C20 C 0 1 Y N N 45.157 -22.322 -18.608 6.095 -1.008 1.034 C28 G3Z 26 G3Z C29 C21 C 0 1 Y N N 44.682 -21.741 -19.784 6.807 -1.860 0.211 C29 G3Z 27 G3Z N27 N6 N 0 1 Y N N 44.486 -20.409 -19.837 6.191 -2.623 -0.671 N27 G3Z 28 G3Z C24 C22 C 0 1 Y N N 44.727 -19.609 -18.778 4.880 -2.613 -0.802 C24 G3Z 29 G3Z H1 H1 H 0 1 N N N 48.831 -14.470 -10.357 -6.015 -0.956 0.151 H1 G3Z 30 G3Z H2 H2 H 0 1 N N N 46.605 -13.940 -8.536 -6.014 -3.673 -0.618 H2 G3Z 31 G3Z H3 H3 H 0 1 N N N 48.100 -14.582 -7.775 -5.862 -3.591 1.154 H3 G3Z 32 G3Z H4 H4 H 0 1 N N N 48.107 -12.092 -7.807 -8.069 -2.291 -0.506 H4 G3Z 33 G3Z H5 H5 H 0 1 N N N 49.422 -12.760 -8.832 -8.239 -3.769 0.471 H5 G3Z 34 G3Z H6 H6 H 0 1 N N N 47.927 -12.118 -9.594 -7.918 -2.209 1.266 H6 G3Z 35 G3Z H7 H7 H 0 1 N N N 48.714 -15.974 -11.830 -4.031 0.245 -0.137 H7 G3Z 36 G3Z H8 H8 H 0 1 N N N 45.963 -18.099 -10.867 -2.047 1.595 -0.067 H8 G3Z 37 G3Z H9 H9 H 0 1 N N N 43.993 -22.139 -11.107 1.090 4.014 1.570 H9 G3Z 38 G3Z H10 H10 H 0 1 N N N 43.222 -22.366 -8.758 -0.120 6.155 1.552 H10 G3Z 39 G3Z H11 H11 H 0 1 N N N 43.294 -18.192 -8.238 -2.507 4.923 -1.612 H11 G3Z 40 G3Z H12 H12 H 0 1 N N N 44.017 -17.864 -10.587 -1.375 2.742 -1.714 H12 G3Z 41 G3Z H13 H13 H 0 1 N N N 43.194 -21.317 -13.100 2.603 2.770 -0.109 H13 G3Z 42 G3Z H14 H14 H 0 1 N N N 43.717 -21.059 -15.495 3.789 0.624 -0.147 H14 G3Z 43 G3Z H15 H15 H 0 1 N N N 46.979 -17.620 -15.657 0.364 -2.691 -0.141 H15 G3Z 44 G3Z H16 H16 H 0 1 N N N 45.915 -18.447 -16.744 2.223 -2.600 -0.277 H16 G3Z 45 G3Z H17 H17 H 0 1 N N N 45.786 -21.953 -16.582 4.134 -0.303 1.557 H17 G3Z 46 G3Z H18 H18 H 0 1 N N N 45.324 -23.388 -18.557 6.609 -0.387 1.753 H18 G3Z 47 G3Z H19 H19 H 0 1 N N N 44.473 -22.355 -20.647 7.884 -1.901 0.290 H19 G3Z 48 G3Z H20 H20 H 0 1 N N N 44.558 -18.546 -18.863 4.411 -3.253 -1.535 H20 G3Z 49 # 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 G3Z N27 C29 DOUB Y N 1 G3Z N27 C24 SING Y N 2 G3Z C29 C28 SING Y N 3 G3Z C24 C21 DOUB Y N 4 G3Z C28 C25 DOUB Y N 5 G3Z C21 C25 SING Y N 6 G3Z C21 N17 SING N N 7 G3Z N17 C14 SING N N 8 G3Z C14 C18 DOUB Y N 9 G3Z C14 C12 SING Y N 10 G3Z C18 C16 SING Y N 11 G3Z C10 C12 DOUB Y N 12 G3Z C10 N7 SING Y N 13 G3Z C12 C11 SING Y N 14 G3Z N7 C5 DOUB Y N 15 G3Z C16 C13 DOUB Y N 16 G3Z C11 C13 SING Y N 17 G3Z C11 C8 DOUB Y N 18 G3Z C13 C15 SING N N 19 G3Z C5 C8 SING Y N 20 G3Z C5 N3 SING N N 21 G3Z N3 C2 SING N N 22 G3Z C15 C20 DOUB Y N 23 G3Z C15 C19 SING Y N 24 G3Z C20 C23 SING Y N 25 G3Z C2 N4 SING N N 26 G3Z C2 O1 DOUB N N 27 G3Z C19 C22 DOUB Y N 28 G3Z N4 C6 SING N N 29 G3Z C23 N26 DOUB Y N 30 G3Z C22 N26 SING Y N 31 G3Z C9 C6 SING N N 32 G3Z N4 H1 SING N N 33 G3Z C6 H2 SING N N 34 G3Z C6 H3 SING N N 35 G3Z C9 H4 SING N N 36 G3Z C9 H5 SING N N 37 G3Z C9 H6 SING N N 38 G3Z N3 H7 SING N N 39 G3Z C8 H8 SING N N 40 G3Z C20 H9 SING N N 41 G3Z C23 H10 SING N N 42 G3Z C22 H11 SING N N 43 G3Z C19 H12 SING N N 44 G3Z C16 H13 SING N N 45 G3Z C18 H14 SING N N 46 G3Z C10 H15 SING N N 47 G3Z N17 H16 SING N N 48 G3Z C25 H17 SING N N 49 G3Z C28 H18 SING N N 50 G3Z C29 H19 SING N N 51 G3Z C24 H20 SING N N 52 # 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 G3Z InChI InChI 1.03 "InChI=1S/C22H20N6O/c1-2-25-22(29)28-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)27-16-4-3-9-24-13-16/h3-14,27H,2H2,1H3,(H2,25,26,28,29)" G3Z InChIKey InChI 1.03 PUJSFHKEPIXRAF-UHFFFAOYSA-N G3Z SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn1)c4ccncc4" G3Z SMILES CACTVS 3.385 "CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn1)c4ccncc4" G3Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc2c(ccc(c2cn1)Nc3cccnc3)c4ccncc4" G3Z SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc2c(ccc(c2cn1)Nc3cccnc3)c4ccncc4" # 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 G3Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G3Z "Create component" 2016-12-12 RCSB G3Z "Initial release" 2017-04-26 RCSB #