data_C7X # _chem_comp.id C7X _chem_comp.name "N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 F2 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 2019-04-12 _chem_comp.pdbx_modified_date 2019-08-23 _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 469.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7X _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 6JSF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 C7X C1 C1 C 0 1 Y N N -21.602 -39.305 -6.857 0.164 2.602 0.126 C1 C7X 1 C7X C2 C2 C 0 1 Y N N -21.433 -38.433 -7.938 -1.073 3.175 0.350 C2 C7X 2 C7X C3 C3 C 0 1 Y N N -20.173 -38.294 -8.539 -2.225 2.511 -0.038 C3 C7X 3 C7X C4 C4 C 0 1 Y N N -18.993 -39.064 -8.029 -2.140 1.272 -0.649 C4 C7X 4 C7X C5 C5 C 0 1 Y N N -19.256 -39.919 -6.953 -0.905 0.695 -0.874 C5 C7X 5 C7X C6 C6 C 0 1 N N S -17.587 -39.014 -8.642 -3.396 0.552 -1.068 C6 C7X 6 C7X C7 C7 C 0 1 N N S -17.501 -40.023 -9.841 -4.294 0.378 0.151 C7 C7X 7 C7X N1 N1 N 0 1 N N N -14.923 -40.178 -6.426 -3.086 -2.907 -2.269 N1 C7X 8 C7X N2 N2 N 0 1 N N N -20.588 -40.917 -5.314 1.503 0.778 -0.719 N2 C7X 9 C7X O1 O1 O 0 1 N N N -20.731 -44.239 0.051 7.572 -0.928 -0.920 O1 C7X 10 C7X C8 C8 C 0 1 N N N -17.315 -41.496 -9.417 -5.536 -0.428 -0.255 C8 C7X 11 C7X N3 N3 N 0 1 Y N N -20.263 -42.017 -2.754 4.087 -0.199 -1.282 N3 C7X 12 C7X C9 C9 C 0 1 N N N -15.840 -40.258 -7.390 -3.604 -1.847 -1.561 C9 C7X 13 C7X C10 C10 C 0 1 N N N -21.654 -41.463 -4.722 2.509 0.974 0.156 C10 C7X 14 C7X C11 C11 C 0 1 Y N N -21.415 -42.217 -3.451 3.862 0.459 -0.146 C11 C7X 15 C7X C12 C12 C 0 1 Y N N -20.024 -42.679 -1.604 5.290 -0.657 -1.550 C12 C7X 16 C7X C13 C13 C 0 1 Y N N -20.977 -43.574 -1.124 6.333 -0.455 -0.643 C13 C7X 17 C7X C14 C14 C 0 1 Y N N -22.367 -43.123 -2.974 4.903 0.661 0.759 C14 C7X 18 C7X C15 C15 C 0 1 N N N -17.190 -37.621 -9.129 -4.131 1.405 -2.104 C15 C7X 19 C7X F1 F1 F 0 1 N N N -22.755 -44.096 1.101 8.408 -1.539 1.144 F1 C7X 20 C7X C17 C16 C 0 1 N N N -21.745 -44.954 0.762 8.591 -0.684 0.052 C17 C7X 21 C7X N4 N4 N 0 1 Y N N -22.130 -43.774 -1.827 6.111 0.200 0.488 N4 C7X 22 C7X O O2 O 0 1 N N N -22.798 -41.367 -5.138 2.305 1.574 1.193 O C7X 23 C7X C C17 C 0 1 Y N N -20.518 -40.053 -6.370 0.251 1.359 -0.487 C C7X 24 C7X F F2 F 0 1 N N N -20.034 -37.460 -9.573 -3.433 3.074 0.182 F C7X 25 C7X N N5 N 0 1 N N N -16.592 -39.246 -7.579 -3.030 -0.709 -1.677 N C7X 26 C7X S S1 S 0 1 N N N -15.966 -41.672 -8.292 -5.016 -2.138 -0.553 S C7X 27 C7X C16 C18 C 0 1 Y N N -18.637 -39.909 -10.828 -3.543 -0.361 1.229 C16 C7X 28 C7X C22 C19 C 0 1 Y N N -18.528 -39.020 -11.905 -2.437 -1.123 0.903 C22 C7X 29 C7X C21 C20 C 0 1 Y N N -19.556 -38.881 -12.839 -1.746 -1.797 1.892 C21 C7X 30 C7X C20 C21 C 0 1 Y N N -20.725 -39.635 -12.698 -2.160 -1.708 3.208 C20 C7X 31 C7X C19 C22 C 0 1 Y N N -20.865 -40.526 -11.628 -3.266 -0.945 3.534 C19 C7X 32 C7X C18 C23 C 0 1 Y N N -19.823 -40.667 -10.701 -3.958 -0.272 2.545 C18 C7X 33 C7X H1 H1 H 0 1 N N N -22.573 -39.403 -6.394 1.062 3.121 0.425 H1 C7X 34 C7X H2 H2 H 0 1 N N N -22.274 -37.866 -8.310 -1.141 4.141 0.827 H2 C7X 35 C7X H3 H3 H 0 1 N N N -18.442 -40.505 -6.553 -0.840 -0.272 -1.351 H3 C7X 36 C7X H4 H4 H 0 1 N N N -16.588 -39.751 -10.391 -4.599 1.356 0.522 H4 C7X 37 C7X H5 H5 H 0 1 N N N -14.319 -40.954 -6.245 -2.308 -2.779 -2.834 H5 C7X 38 C7X H6 H6 H 0 1 N N N -14.839 -39.342 -5.884 -3.499 -3.782 -2.202 H6 C7X 39 C7X H7 H7 H 0 1 N N N -19.706 -41.181 -4.924 1.647 0.235 -1.510 H7 C7X 40 C7X H8 H8 H 0 1 N N N -18.236 -41.848 -8.930 -6.272 -0.401 0.549 H8 C7X 41 C7X H9 H9 H 0 1 N N N -17.118 -42.105 -10.312 -5.967 -0.009 -1.164 H9 C7X 42 C7X H10 H10 H 0 1 N N N -19.104 -42.517 -1.061 5.472 -1.191 -2.471 H10 C7X 43 C7X H11 H11 H 0 1 N N N -23.281 -43.296 -3.523 4.723 1.195 1.680 H11 C7X 44 C7X H12 H12 H 0 1 N N N -17.248 -36.909 -8.292 -3.488 1.560 -2.970 H12 C7X 45 C7X H13 H13 H 0 1 N N N -16.161 -37.648 -9.516 -5.042 0.893 -2.415 H13 C7X 46 C7X H14 H14 H 0 1 N N N -17.875 -37.303 -9.929 -4.388 2.369 -1.664 H14 C7X 47 C7X H15 H15 H 0 1 N N N -22.144 -45.756 0.124 9.569 -0.868 -0.393 H15 C7X 48 C7X H16 H16 H 0 1 N N N -21.314 -45.392 1.674 8.534 0.351 0.387 H16 C7X 49 C7X H17 H17 H 0 1 N N N -17.630 -38.430 -12.015 -2.114 -1.193 -0.125 H17 C7X 50 C7X H18 H18 H 0 1 N N N -19.449 -38.195 -13.666 -0.882 -2.393 1.637 H18 C7X 51 C7X H19 H19 H 0 1 N N N -21.523 -39.529 -13.418 -1.620 -2.235 3.981 H19 C7X 52 C7X H20 H20 H 0 1 N N N -21.772 -41.102 -11.517 -3.589 -0.875 4.562 H20 C7X 53 C7X H21 H21 H 0 1 N N N -19.928 -41.362 -9.881 -4.819 0.327 2.800 H21 C7X 54 # # 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 C7X C21 C20 DOUB Y N 1 C7X C21 C22 SING Y N 2 C7X C20 C19 SING Y N 3 C7X C22 C16 DOUB Y N 4 C7X C19 C18 DOUB Y N 5 C7X C16 C18 SING Y N 6 C7X C16 C7 SING N N 7 C7X C7 C8 SING N N 8 C7X C7 C6 SING N N 9 C7X F C3 SING N N 10 C7X C8 S SING N N 11 C7X C15 C6 SING N N 12 C7X C6 C4 SING N N 13 C7X C6 N SING N N 14 C7X C3 C4 DOUB Y N 15 C7X C3 C2 SING Y N 16 C7X S C9 SING N N 17 C7X C4 C5 SING Y N 18 C7X C2 C1 DOUB Y N 19 C7X N C9 DOUB N N 20 C7X C9 N1 SING N N 21 C7X C5 C DOUB Y N 22 C7X C1 C SING Y N 23 C7X C N2 SING N N 24 C7X N2 C10 SING N N 25 C7X O C10 DOUB N N 26 C7X C10 C11 SING N N 27 C7X C11 C14 DOUB Y N 28 C7X C11 N3 SING Y N 29 C7X C14 N4 SING Y N 30 C7X N3 C12 DOUB Y N 31 C7X N4 C13 DOUB Y N 32 C7X C12 C13 SING Y N 33 C7X C13 O1 SING N N 34 C7X O1 C17 SING N N 35 C7X C17 F1 SING N N 36 C7X C1 H1 SING N N 37 C7X C2 H2 SING N N 38 C7X C5 H3 SING N N 39 C7X C7 H4 SING N N 40 C7X N1 H5 SING N N 41 C7X N1 H6 SING N N 42 C7X N2 H7 SING N N 43 C7X C8 H8 SING N N 44 C7X C8 H9 SING N N 45 C7X C12 H10 SING N N 46 C7X C14 H11 SING N N 47 C7X C15 H12 SING N N 48 C7X C15 H13 SING N N 49 C7X C15 H14 SING N N 50 C7X C17 H15 SING N N 51 C7X C17 H16 SING N N 52 C7X C22 H17 SING N N 53 C7X C21 H18 SING N N 54 C7X C20 H19 SING N N 55 C7X C19 H20 SING N N 56 C7X C18 H21 SING N N 57 # # 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 C7X InChI InChI 1.03 "InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23+/m0/s1" C7X InChIKey InChI 1.03 BCDWEYSMCDBNJS-GAJHUEQPSA-N C7X SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(N=C(N)SC[C@H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F" C7X SMILES CACTVS 3.385 "C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F" C7X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1([C@@H](CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF" C7X SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF" # _pdbx_chem_comp_identifier.comp_id C7X _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[3-[(4~{S},5~{S})-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-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 C7X "Create component" 2019-04-12 PDBJ C7X "Initial release" 2019-08-28 RCSB ##