data_EXE # _chem_comp.id EXE _chem_comp.name "(2~{R},3~{S},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H31 F N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-03 _chem_comp.pdbx_modified_date 2018-07-06 _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 490.591 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EXE _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 6GFZ _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 EXE CAA C1 C 0 1 N N N 10.518 56.501 95.137 8.003 1.619 -2.332 CAA EXE 1 EXE CAV C2 C 0 1 N N N 11.837 55.972 94.537 7.231 0.849 -1.292 CAV EXE 2 EXE OAF O1 O 0 1 N N N 12.873 56.615 94.655 7.804 0.055 -0.575 OAF EXE 3 EXE N N1 N 0 1 N N N 11.735 54.776 93.942 5.904 1.041 -1.158 N EXE 4 EXE CA C3 C 0 1 N N S 12.834 54.071 93.270 5.153 0.293 -0.147 CA EXE 5 EXE CB C4 C 0 1 N N N 12.964 52.630 93.815 5.246 1.018 1.198 CB EXE 6 EXE CG1 C5 C 0 1 N N N 14.056 51.866 93.018 4.375 0.295 2.228 CG1 EXE 7 EXE CAE C6 C 0 1 N N N 11.648 51.807 93.733 6.700 1.025 1.674 CAE EXE 8 EXE CG2 C7 C 0 1 N N N 13.339 52.741 95.302 4.755 2.458 1.036 CG2 EXE 9 EXE C C8 C 0 1 N N N 12.481 54.106 91.762 3.709 0.193 -0.565 C EXE 10 EXE O O2 O 0 1 N N N 11.314 53.921 91.437 3.206 1.078 -1.224 O EXE 11 EXE NBG N2 N 0 1 N N N 13.451 54.425 90.859 2.976 -0.880 -0.207 NBG EXE 12 EXE CAQ C9 C 0 1 N N N 14.913 54.740 91.048 3.481 -2.065 0.511 CAQ EXE 13 EXE CBC C10 C 0 1 N N S 15.308 55.602 89.824 2.497 -3.202 0.140 CBC EXE 14 EXE OAI O3 O 0 1 N N N 14.966 56.970 90.023 2.813 -3.756 -1.139 OAI EXE 15 EXE CBD C11 C 0 1 N N S 14.479 54.995 88.740 1.145 -2.443 0.099 CBD EXE 16 EXE FAJ F1 F 0 1 N N N 15.171 53.870 88.315 0.614 -2.323 1.388 FAJ EXE 17 EXE CBF C12 C 0 1 N N R 13.128 54.560 89.404 1.539 -1.060 -0.461 CBF EXE 18 EXE CAW C13 C 0 1 N N N 12.737 53.352 88.841 0.750 0.019 0.235 CAW EXE 19 EXE OAG O4 O 0 1 N N N 13.205 52.315 89.314 1.324 0.872 0.878 OAG EXE 20 EXE NAS N3 N 0 1 N N N 11.985 53.416 87.702 -0.595 0.035 0.143 NAS EXE 21 EXE CAP C14 C 0 1 N N N 11.638 52.176 86.978 -1.362 1.084 0.819 CAP EXE 22 EXE CAZ C15 C 0 1 Y N N 12.440 52.006 85.783 -2.833 0.876 0.561 CAZ EXE 23 EXE CAL C16 C 0 1 Y N N 12.298 50.828 85.027 -3.580 0.094 1.423 CAL EXE 24 EXE CAN C17 C 0 1 Y N N 13.051 50.594 83.866 -4.926 -0.100 1.191 CAN EXE 25 EXE CAK C18 C 0 1 Y N N 13.391 52.941 85.328 -3.430 1.474 -0.535 CAK EXE 26 EXE CAM C19 C 0 1 Y N N 14.133 52.698 84.153 -4.776 1.289 -0.777 CAM EXE 27 EXE CBA C20 C 0 1 Y N N 13.980 51.540 83.386 -5.534 0.496 0.085 CBA EXE 28 EXE CBB C21 C 0 1 Y N N 14.739 51.326 82.278 -6.976 0.292 -0.169 CBB EXE 29 EXE SAU S1 S 0 1 Y N N 16.374 51.796 82.101 -8.270 0.434 1.019 SAU EXE 30 EXE CAO C22 C 0 1 Y N N 16.590 51.153 80.604 -9.426 0.043 -0.178 CAO EXE 31 EXE NAR N4 N 0 1 Y N N 15.454 50.589 80.218 -8.846 -0.159 -1.314 NAR EXE 32 EXE CAY C23 C 0 1 Y N N 14.446 50.681 81.120 -7.538 -0.030 -1.354 CAY EXE 33 EXE CAB C24 C 0 1 N N N 13.097 50.049 80.765 -6.734 -0.236 -2.612 CAB EXE 34 EXE H1 H1 H 0 1 N N N 10.701 57.466 95.632 8.012 1.058 -3.267 H1 EXE 35 EXE H2 H2 H 0 1 N N N 9.778 56.635 94.334 7.529 2.587 -2.493 H2 EXE 36 EXE H3 H3 H 0 1 N N N 10.134 55.779 95.873 9.027 1.768 -1.988 H3 EXE 37 EXE H4 H4 H 0 1 N N N 10.841 54.329 93.957 5.446 1.676 -1.731 H4 EXE 38 EXE H5 H5 H 0 1 N N N 13.782 54.605 93.431 5.573 -0.708 -0.049 H5 EXE 39 EXE H6 H6 H 0 1 N N N 14.146 50.841 93.408 4.766 -0.709 2.393 H6 EXE 40 EXE H7 H7 H 0 1 N N N 13.776 51.830 91.955 4.388 0.849 3.167 H7 EXE 41 EXE H8 H8 H 0 1 N N N 15.020 52.385 93.126 3.352 0.231 1.858 H8 EXE 42 EXE H9 H9 H 0 1 N N N 10.855 52.326 94.291 7.320 1.540 0.940 H9 EXE 43 EXE H10 H10 H 0 1 N N N 11.347 51.701 92.680 6.766 1.542 2.632 H10 EXE 44 EXE H11 H11 H 0 1 N N N 11.811 50.811 94.170 7.049 -0.001 1.789 H11 EXE 45 EXE H12 H12 H 0 1 N N N 12.549 53.285 95.840 3.719 2.452 0.696 H12 EXE 46 EXE H13 H13 H 0 1 N N N 13.446 51.733 95.729 4.820 2.974 1.993 H13 EXE 47 EXE H14 H14 H 0 1 N N N 14.291 53.284 95.400 5.375 2.973 0.302 H14 EXE 48 EXE H15 H15 H 0 1 N N N 15.506 53.814 91.074 4.489 -2.310 0.175 H15 EXE 49 EXE H16 H16 H 0 1 N N N 15.068 55.302 91.981 3.473 -1.889 1.586 H16 EXE 50 EXE H17 H17 H 0 1 N N N 16.380 55.478 89.609 2.489 -3.977 0.907 H17 EXE 51 EXE H18 H18 H 0 1 N N N 15.505 57.334 90.715 3.692 -4.156 -1.189 H18 EXE 52 EXE H19 H19 H 0 1 N N N 14.291 55.715 87.930 0.438 -2.941 -0.566 H19 EXE 53 EXE H20 H20 H 0 1 N N N 12.376 55.348 89.251 1.351 -1.027 -1.534 H20 EXE 54 EXE H21 H21 H 0 1 N N N 11.670 54.301 87.359 -1.054 -0.647 -0.371 H21 EXE 55 EXE H22 H22 H 0 1 N N N 10.577 52.217 86.691 -1.173 1.038 1.892 H22 EXE 56 EXE H23 H23 H 0 1 N N N 11.805 51.317 87.644 -1.060 2.059 0.438 H23 EXE 57 EXE H24 H24 H 0 1 N N N 11.588 50.081 85.350 -3.109 -0.367 2.278 H24 EXE 58 EXE H25 H25 H 0 1 N N N 12.916 49.668 83.328 -5.509 -0.712 1.864 H25 EXE 59 EXE H26 H26 H 0 1 N N N 13.553 53.852 85.884 -2.842 2.087 -1.202 H26 EXE 60 EXE H27 H27 H 0 1 N N N 14.850 53.439 83.832 -5.241 1.756 -1.633 H27 EXE 61 EXE H28 H28 H 0 1 N N N 17.505 51.185 80.031 -10.490 -0.025 -0.009 H28 EXE 62 EXE H29 H29 H 0 1 N N N 13.158 49.588 79.768 -6.565 0.725 -3.097 H29 EXE 63 EXE H30 H30 H 0 1 N N N 12.845 49.280 81.510 -5.775 -0.689 -2.359 H30 EXE 64 EXE H31 H31 H 0 1 N N N 12.318 50.825 80.762 -7.279 -0.894 -3.288 H31 EXE 65 # 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 EXE NAR CAO DOUB Y N 1 EXE NAR CAY SING Y N 2 EXE CAO SAU SING Y N 3 EXE CAB CAY SING N N 4 EXE CAY CBB DOUB Y N 5 EXE SAU CBB SING Y N 6 EXE CBB CBA SING N N 7 EXE CBA CAN DOUB Y N 8 EXE CBA CAM SING Y N 9 EXE CAN CAL SING Y N 10 EXE CAM CAK DOUB Y N 11 EXE CAL CAZ DOUB Y N 12 EXE CAK CAZ SING Y N 13 EXE CAZ CAP SING N N 14 EXE CAP NAS SING N N 15 EXE NAS CAW SING N N 16 EXE FAJ CBD SING N N 17 EXE CBD CBF SING N N 18 EXE CBD CBC SING N N 19 EXE CAW OAG DOUB N N 20 EXE CAW CBF SING N N 21 EXE CBF NBG SING N N 22 EXE CBC OAI SING N N 23 EXE CBC CAQ SING N N 24 EXE NBG CAQ SING N N 25 EXE NBG C SING N N 26 EXE O C DOUB N N 27 EXE C CA SING N N 28 EXE CG1 CB SING N N 29 EXE CA CB SING N N 30 EXE CA N SING N N 31 EXE CAE CB SING N N 32 EXE CB CG2 SING N N 33 EXE N CAV SING N N 34 EXE CAV OAF DOUB N N 35 EXE CAV CAA SING N N 36 EXE CAA H1 SING N N 37 EXE CAA H2 SING N N 38 EXE CAA H3 SING N N 39 EXE N H4 SING N N 40 EXE CA H5 SING N N 41 EXE CG1 H6 SING N N 42 EXE CG1 H7 SING N N 43 EXE CG1 H8 SING N N 44 EXE CAE H9 SING N N 45 EXE CAE H10 SING N N 46 EXE CAE H11 SING N N 47 EXE CG2 H12 SING N N 48 EXE CG2 H13 SING N N 49 EXE CG2 H14 SING N N 50 EXE CAQ H15 SING N N 51 EXE CAQ H16 SING N N 52 EXE CBC H17 SING N N 53 EXE OAI H18 SING N N 54 EXE CBD H19 SING N N 55 EXE CBF H20 SING N N 56 EXE NAS H21 SING N N 57 EXE CAP H22 SING N N 58 EXE CAP H23 SING N N 59 EXE CAL H24 SING N N 60 EXE CAN H25 SING N N 61 EXE CAK H26 SING N N 62 EXE CAM H27 SING N N 63 EXE CAO H28 SING N N 64 EXE CAB H29 SING N N 65 EXE CAB H30 SING N N 66 EXE CAB H31 SING N N 67 # 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 EXE InChI InChI 1.03 "InChI=1S/C24H31FN4O4S/c1-13-20(34-12-27-13)16-8-6-15(7-9-16)10-26-22(32)19-18(25)17(31)11-29(19)23(33)21(24(3,4)5)28-14(2)30/h6-9,12,17-19,21,31H,10-11H2,1-5H3,(H,26,32)(H,28,30)/t17-,18+,19-,21+/m0/s1" EXE InChIKey InChI 1.03 MNNVXLLCYGGFOQ-YOUFYPILSA-N EXE SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@@H](F)[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C" EXE SMILES CACTVS 3.385 "CC(=O)N[CH](C(=O)N1C[CH](O)[CH](F)[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C" EXE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3[C@@H]([C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O)F" EXE SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C(C(CN3C(=O)C(C(C)(C)C)NC(=O)C)O)F" # 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 EXE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-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 EXE "Create component" 2018-05-03 EBI EXE "Initial release" 2018-07-11 RCSB #