data_GV5 # _chem_comp.id GV5 _chem_comp.name "8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-11 _chem_comp.pdbx_modified_date 2018-11-09 _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 419.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GV5 _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 6HVI _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 GV5 C10 C1 C 0 1 Y N N 93.244 52.785 269.996 -3.893 -2.116 -0.287 C10 GV5 1 GV5 C11 C2 C 0 1 Y N N 92.927 51.555 269.429 -2.841 -1.236 -0.486 C11 GV5 2 GV5 C12 C3 C 0 1 Y N N 95.937 46.761 267.249 -2.248 4.885 -0.280 C12 GV5 3 GV5 C13 C4 C 0 1 Y N N 96.319 47.947 267.838 -3.313 4.006 -0.085 C13 GV5 4 GV5 C14 C5 C 0 1 Y N N 89.808 47.581 265.264 2.478 -0.216 0.664 C14 GV5 5 GV5 C15 C6 C 0 1 Y N N 88.559 46.822 265.455 3.723 -0.824 0.512 C15 GV5 6 GV5 C16 C7 C 0 1 Y N N 88.231 45.915 264.459 4.094 -1.799 1.423 C16 GV5 7 GV5 N1 N1 N 0 1 Y N N 94.683 46.558 266.817 -1.013 4.438 -0.346 N1 GV5 8 GV5 C17 C8 C 0 1 Y N N 89.021 45.769 263.298 3.225 -2.135 2.444 C17 GV5 9 GV5 C18 C9 C 0 1 Y N N 90.570 47.316 264.115 1.663 -0.605 1.719 C18 GV5 10 GV5 C19 C10 C 0 1 N N N 88.502 46.472 268.120 3.914 -0.869 -2.308 C19 GV5 11 GV5 S S1 S 0 1 N N N 87.662 46.988 266.834 4.797 -0.364 -0.807 S GV5 12 GV5 O1 O1 O 0 1 N N N 86.347 46.263 266.737 4.868 1.053 -0.723 O1 GV5 13 GV5 C20 C11 C 0 1 N N N 91.524 52.327 271.699 -3.020 -3.524 -2.130 C20 GV5 14 GV5 C1 C12 C 0 1 Y N N 91.920 49.673 267.281 -0.309 0.381 0.035 C1 GV5 15 GV5 O O2 O 0 1 N N N 87.314 48.380 266.790 5.953 -1.168 -0.614 O GV5 16 GV5 N3 N2 N 0 1 Y N N 90.139 46.466 263.132 2.054 -1.541 2.561 N3 GV5 17 GV5 N N3 N 0 1 N N N 90.272 48.372 266.276 2.058 0.773 -0.230 N GV5 18 GV5 C C13 C 0 1 Y N N 91.547 48.446 266.713 0.755 1.267 -0.162 C GV5 19 GV5 C5 C14 C 0 1 Y N N 92.472 47.394 266.564 0.533 2.621 -0.290 C5 GV5 20 GV5 C4 C15 C 0 1 Y N N 93.763 47.532 266.973 -0.776 3.126 -0.224 C4 GV5 21 GV5 N2 N4 N 0 1 Y N N 95.461 48.950 267.996 -3.104 2.715 0.043 N2 GV5 22 GV5 C3 C16 C 0 1 Y N N 94.205 48.811 267.523 -1.860 2.235 -0.025 C3 GV5 23 GV5 C2 C17 C 0 1 Y N N 93.212 49.874 267.699 -1.607 0.847 0.104 C2 GV5 24 GV5 C6 C18 C 0 1 Y N N 93.603 51.164 268.307 -2.728 -0.099 0.312 C6 GV5 25 GV5 N4 N5 N 0 1 N N N 92.569 53.182 271.131 -4.009 -3.258 -1.084 N4 GV5 26 GV5 C21 C19 C 0 1 N N N 92.876 54.471 271.769 -5.121 -4.188 -0.872 C21 GV5 27 GV5 C9 C20 C 0 1 Y N N 94.241 53.569 269.460 -4.828 -1.866 0.711 C9 GV5 28 GV5 C8 C21 C 0 1 Y N N 94.908 53.177 268.315 -4.717 -0.738 1.502 C8 GV5 29 GV5 C7 C22 C 0 1 Y N N 94.636 51.940 267.766 -3.675 0.146 1.306 C7 GV5 30 GV5 H1 H1 H 0 1 N N N 92.166 50.925 269.864 -2.110 -1.430 -1.257 H1 GV5 31 GV5 H2 H2 H 0 1 N N N 96.667 45.974 267.132 -2.439 5.943 -0.383 H2 GV5 32 GV5 H3 H3 H 0 1 N N N 97.337 48.064 268.179 -4.321 4.391 -0.038 H3 GV5 33 GV5 H4 H4 H 0 1 N N N 87.348 45.304 264.574 5.051 -2.291 1.336 H4 GV5 34 GV5 H5 H5 H 0 1 N N N 88.710 45.077 262.530 3.510 -2.895 3.157 H5 GV5 35 GV5 H6 H6 H 0 1 N N N 91.529 47.799 264.003 0.696 -0.140 1.847 H6 GV5 36 GV5 H7 H7 H 0 1 N N N 87.892 46.589 269.028 2.958 -0.347 -2.361 H7 GV5 37 GV5 H8 H8 H 0 1 N N N 88.761 45.411 267.987 4.513 -0.619 -3.184 H8 GV5 38 GV5 H9 H9 H 0 1 N N N 89.423 47.065 268.218 3.739 -1.945 -2.282 H9 GV5 39 GV5 H10 H10 H 0 1 N N N 91.103 52.807 272.595 -2.204 -4.119 -1.717 H10 GV5 40 GV5 H11 H11 H 0 1 N N N 90.728 52.178 270.955 -3.492 -4.073 -2.946 H11 GV5 41 GV5 H12 H12 H 0 1 N N N 91.956 51.353 271.974 -2.626 -2.580 -2.507 H12 GV5 42 GV5 H13 H13 H 0 1 N N N 91.189 50.461 267.390 -0.115 -0.676 0.133 H13 GV5 43 GV5 H14 H14 H 0 1 N N N 89.602 48.953 266.738 2.673 1.117 -0.897 H14 GV5 44 GV5 H15 H15 H 0 1 N N N 92.152 46.464 266.118 1.364 3.293 -0.441 H15 GV5 45 GV5 H16 H16 H 0 1 N N N 92.236 54.604 272.654 -5.966 -3.891 -1.493 H16 GV5 46 GV5 H17 H17 H 0 1 N N N 93.933 54.486 272.075 -4.807 -5.196 -1.144 H17 GV5 47 GV5 H18 H18 H 0 1 N N N 92.689 55.287 271.055 -5.416 -4.170 0.177 H18 GV5 48 GV5 H19 H19 H 0 1 N N N 94.504 54.500 269.940 -5.645 -2.555 0.868 H19 GV5 49 GV5 H20 H20 H 0 1 N N N 95.634 53.831 267.855 -5.447 -0.549 2.275 H20 GV5 50 GV5 H21 H21 H 0 1 N N N 95.213 51.575 266.929 -3.591 1.026 1.927 H21 GV5 51 # 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 GV5 N3 C17 DOUB Y N 1 GV5 N3 C18 SING Y N 2 GV5 C17 C16 SING Y N 3 GV5 C18 C14 DOUB Y N 4 GV5 C16 C15 DOUB Y N 5 GV5 C14 C15 SING Y N 6 GV5 C14 N SING N N 7 GV5 C15 S SING N N 8 GV5 N C SING N N 9 GV5 C5 C DOUB Y N 10 GV5 C5 C4 SING Y N 11 GV5 C C1 SING Y N 12 GV5 O1 S DOUB N N 13 GV5 O S DOUB N N 14 GV5 N1 C4 DOUB Y N 15 GV5 N1 C12 SING Y N 16 GV5 S C19 SING N N 17 GV5 C4 C3 SING Y N 18 GV5 C12 C13 DOUB Y N 19 GV5 C1 C2 DOUB Y N 20 GV5 C3 C2 SING Y N 21 GV5 C3 N2 DOUB Y N 22 GV5 C2 C6 SING N N 23 GV5 C7 C6 DOUB Y N 24 GV5 C7 C8 SING Y N 25 GV5 C13 N2 SING Y N 26 GV5 C6 C11 SING Y N 27 GV5 C8 C9 DOUB Y N 28 GV5 C11 C10 DOUB Y N 29 GV5 C9 C10 SING Y N 30 GV5 C10 N4 SING N N 31 GV5 N4 C20 SING N N 32 GV5 N4 C21 SING N N 33 GV5 C11 H1 SING N N 34 GV5 C12 H2 SING N N 35 GV5 C13 H3 SING N N 36 GV5 C16 H4 SING N N 37 GV5 C17 H5 SING N N 38 GV5 C18 H6 SING N N 39 GV5 C19 H7 SING N N 40 GV5 C19 H8 SING N N 41 GV5 C19 H9 SING N N 42 GV5 C20 H10 SING N N 43 GV5 C20 H11 SING N N 44 GV5 C20 H12 SING N N 45 GV5 C1 H13 SING N N 46 GV5 N H14 SING N N 47 GV5 C5 H15 SING N N 48 GV5 C21 H16 SING N N 49 GV5 C21 H17 SING N N 50 GV5 C21 H18 SING N N 51 GV5 C9 H19 SING N N 52 GV5 C8 H20 SING N N 53 GV5 C7 H21 SING N N 54 # 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 GV5 InChI InChI 1.03 "InChI=1S/C22H21N5O2S/c1-27(2)17-6-4-5-15(11-17)18-12-16(13-19-22(18)25-10-9-24-19)26-20-14-23-8-7-21(20)30(3,28)29/h4-14,26H,1-3H3" GV5 InChIKey InChI 1.03 MGSNILVOZHNEMV-UHFFFAOYSA-N GV5 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cccc(c1)c2cc(Nc3cnccc3[S](C)(=O)=O)cc4nccnc24" GV5 SMILES CACTVS 3.385 "CN(C)c1cccc(c1)c2cc(Nc3cnccc3[S](C)(=O)=O)cc4nccnc24" GV5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)c1cccc(c1)c2cc(cc3c2nccn3)Nc4cnccc4S(=O)(=O)C" GV5 SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)c1cccc(c1)c2cc(cc3c2nccn3)Nc4cnccc4S(=O)(=O)C" # 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 GV5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GV5 "Create component" 2018-10-11 EBI GV5 "Initial release" 2018-11-14 RCSB #