data_J5N # _chem_comp.id J5N _chem_comp.name "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H36 F N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-01 _chem_comp.pdbx_modified_date 2020-02-14 _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 569.691 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J5N _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 6QL8 _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 J5N C12 C1 C 0 1 N N N 35.319 14.805 16.803 4.414 0.273 0.425 C12 J5N 1 J5N C10 C2 C 0 1 N N N 37.933 11.423 14.353 8.667 -2.158 0.898 C10 J5N 2 J5N C11 C3 C 0 1 N N N 38.801 10.689 14.032 9.471 -2.940 0.553 C11 J5N 3 J5N C7 C4 C 0 1 N N N 34.809 10.780 16.957 8.425 1.575 -0.863 C7 J5N 4 J5N C6 C5 C 0 1 N N R 33.829 11.881 16.627 6.977 1.889 -0.428 C6 J5N 5 J5N N1 N1 N 0 1 N N N 35.650 13.617 16.272 5.730 0.022 0.571 N1 J5N 6 J5N C5 C6 C 0 1 N N R 34.648 12.714 15.650 6.767 1.027 0.836 C5 J5N 7 J5N C4 C7 C 0 1 N N R 35.485 11.708 14.891 8.112 0.267 1.001 C4 J5N 8 J5N F33 F1 F 0 1 N N N 35.973 23.905 15.693 -3.825 2.990 0.846 F33 J5N 9 J5N C29 C8 C 0 1 Y N N 35.946 23.664 14.330 -4.674 2.000 0.493 C29 J5N 10 J5N S30 S1 S 0 1 Y N N 35.579 24.952 13.258 -6.414 2.162 0.269 S30 J5N 11 J5N C31 C9 C 0 1 Y N N 35.745 23.873 11.929 -6.526 0.453 -0.138 C31 J5N 12 J5N N34 N2 N 0 1 N N N 35.586 24.204 10.598 -7.697 -0.216 -0.460 N34 J5N 13 J5N C39 C10 C 0 1 N N N 34.835 25.425 10.283 -8.850 0.694 -0.426 C39 J5N 14 J5N C38 C11 C 0 1 N N N 35.125 25.924 8.878 -10.106 -0.063 -0.864 C38 J5N 15 J5N N37 N3 N 0 1 N N N 34.891 24.880 7.892 -10.319 -1.211 0.029 N37 J5N 16 J5N C40 C12 C 0 1 N N N 35.140 25.380 6.536 -11.559 -1.921 -0.313 C40 J5N 17 J5N C36 C13 C 0 1 N N N 35.742 23.736 8.185 -9.166 -2.121 -0.005 C36 J5N 18 J5N C35 C14 C 0 1 N N N 35.409 23.180 9.565 -7.909 -1.364 0.433 C35 J5N 19 J5N N32 N4 N 0 1 Y N N 36.050 22.599 12.278 -5.349 -0.084 -0.084 N32 J5N 20 J5N C28 C15 C 0 1 Y N N 36.203 22.484 13.640 -4.334 0.718 0.245 C28 J5N 21 J5N C25 C16 C 0 1 Y N N 36.482 21.135 14.224 -2.939 0.234 0.342 C25 J5N 22 J5N C24 C17 C 0 1 Y N N 36.477 20.947 15.612 -1.883 1.068 -0.034 C24 J5N 23 J5N C23 C18 C 0 1 Y N N 36.676 19.697 16.169 -0.595 0.622 0.056 C23 J5N 24 J5N C26 C19 C 0 1 Y N N 36.667 20.016 13.405 -2.679 -1.054 0.817 C26 J5N 25 J5N C27 C20 C 0 1 Y N N 36.863 18.752 13.968 -1.392 -1.501 0.907 C27 J5N 26 J5N C22 C21 C 0 1 Y N N 36.871 18.585 15.356 -0.334 -0.670 0.525 C22 J5N 27 J5N C20 C22 C 0 1 N N N 37.035 17.210 15.950 1.056 -1.152 0.623 C20 J5N 28 J5N O21 O1 O 0 1 N N N 37.611 16.339 15.313 1.283 -2.274 1.035 O21 J5N 29 J5N N19 N5 N 0 1 N N N 36.405 16.939 17.108 2.075 -0.350 0.255 N19 J5N 30 J5N C13 C23 C 0 1 N N S 36.275 15.601 17.657 3.446 -0.867 0.241 C13 J5N 31 J5N C15 C24 C 0 1 N N N 35.719 15.663 19.069 3.718 -1.557 -1.097 C15 J5N 32 J5N C16 C25 C 0 1 N N N 36.612 16.355 20.086 3.402 -0.593 -2.242 C16 J5N 33 J5N C18 C26 C 0 1 N N N 37.667 15.389 20.611 4.460 0.512 -2.285 C18 J5N 34 J5N C17 C27 C 0 1 N N N 35.778 16.932 21.224 3.407 -1.356 -3.568 C17 J5N 35 J5N O14 O2 O 0 1 N N N 34.233 15.328 16.597 4.009 1.416 0.446 O14 J5N 36 J5N O9 O3 O 0 1 N N N 32.696 11.288 15.986 6.838 3.277 -0.118 O9 J5N 37 J5N O8 O4 O 0 1 N N N 35.536 10.556 15.744 8.703 0.269 -0.317 O8 J5N 38 J5N C3 C28 C 0 1 N N R 36.847 12.342 14.747 7.658 -1.177 1.331 C3 J5N 39 J5N C2 C29 C 0 1 N N N 36.996 13.068 16.074 6.365 -1.306 0.491 C2 J5N 40 J5N H1 H1 H 0 1 N N N 39.580 10.030 13.744 10.191 -3.639 0.244 H1 J5N 41 J5N H2 H2 H 0 1 N N N 34.277 9.867 17.263 8.498 1.555 -1.951 H2 J5N 42 J5N H3 H3 H 0 1 N N N 35.488 11.096 17.762 9.114 2.313 -0.451 H3 J5N 43 J5N H4 H4 H 0 1 N N N 33.558 12.462 17.521 6.273 1.600 -1.208 H4 J5N 44 J5N H5 H5 H 0 1 N N N 33.988 13.266 14.965 6.523 1.638 1.705 H5 J5N 45 J5N H6 H6 H 0 1 N N N 35.044 11.484 13.909 8.763 0.705 1.758 H6 J5N 46 J5N H7 H7 H 0 1 N N N 35.113 26.209 11.003 -8.987 1.070 0.587 H7 J5N 47 J5N H8 H8 H 0 1 N N N 33.759 25.213 10.370 -8.674 1.529 -1.104 H8 J5N 48 J5N H9 H9 H 0 1 N N N 36.176 26.244 8.820 -10.968 0.602 -0.812 H9 J5N 49 J5N H10 H10 H 0 1 N N N 34.469 26.779 8.658 -9.980 -0.416 -1.887 H10 J5N 50 J5N H12 H12 H 0 1 N N N 34.487 26.243 6.337 -11.727 -2.724 0.404 H12 J5N 51 J5N H13 H13 H 0 1 N N N 36.192 25.688 6.446 -12.397 -1.224 -0.280 H13 J5N 52 J5N H14 H14 H 0 1 N N N 34.928 24.584 5.807 -11.474 -2.340 -1.315 H14 J5N 53 J5N H15 H15 H 0 1 N N N 35.577 22.955 7.428 -9.342 -2.956 0.673 H15 J5N 54 J5N H16 H16 H 0 1 N N N 36.796 24.051 8.163 -9.029 -2.498 -1.018 H16 J5N 55 J5N H17 H17 H 0 1 N N N 34.364 22.838 9.573 -7.047 -2.030 0.381 H17 J5N 56 J5N H18 H18 H 0 1 N N N 36.074 22.331 9.781 -8.035 -1.011 1.456 H18 J5N 57 J5N H19 H19 H 0 1 N N N 36.314 21.795 16.260 -2.085 2.065 -0.397 H19 J5N 58 J5N H20 H20 H 0 1 N N N 36.680 19.583 17.243 0.221 1.266 -0.236 H20 J5N 59 J5N H21 H21 H 0 1 N N N 36.658 20.130 12.331 -3.496 -1.696 1.112 H21 J5N 60 J5N H22 H22 H 0 1 N N N 37.010 17.897 13.325 -1.191 -2.497 1.273 H22 J5N 61 J5N H23 H23 H 0 1 N N N 36.005 17.700 17.618 1.901 0.569 -0.002 H23 J5N 62 J5N H24 H24 H 0 1 N N N 37.254 15.100 17.674 3.572 -1.585 1.052 H24 J5N 63 J5N H25 H25 H 0 1 N N N 34.761 16.203 19.034 4.766 -1.851 -1.148 H25 J5N 64 J5N H26 H26 H 0 1 N N N 35.547 14.632 19.413 3.088 -2.443 -1.184 H26 J5N 65 J5N H27 H27 H 0 1 N N N 37.127 17.186 19.582 2.419 -0.148 -2.082 H27 J5N 66 J5N H28 H28 H 0 1 N N N 38.304 15.904 21.345 5.445 0.078 -2.112 H28 J5N 67 J5N H29 H29 H 0 1 N N N 37.173 14.532 21.092 4.442 0.994 -3.262 H29 J5N 68 J5N H30 H30 H 0 1 N N N 38.286 15.032 19.775 4.247 1.250 -1.511 H30 J5N 69 J5N H31 H31 H 0 1 N N N 36.440 17.428 21.949 2.653 -2.142 -3.537 H31 J5N 70 J5N H32 H32 H 0 1 N N N 35.063 17.664 20.820 3.182 -0.668 -4.383 H32 J5N 71 J5N H33 H33 H 0 1 N N N 35.229 16.120 21.724 4.389 -1.800 -3.728 H33 J5N 72 J5N H34 H34 H 0 1 N N N 32.206 10.776 16.618 7.016 3.866 -0.864 H34 J5N 73 J5N H35 H35 H 0 1 N N N 36.765 13.112 13.966 7.445 -1.285 2.395 H35 J5N 74 J5N H36 H36 H 0 1 N N N 37.267 12.373 16.882 5.709 -2.066 0.916 H36 J5N 75 J5N H37 H37 H 0 1 N N N 37.749 13.868 16.010 6.607 -1.549 -0.544 H37 J5N 76 # # 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 J5N C40 N37 SING N N 1 J5N N37 C36 SING N N 2 J5N N37 C38 SING N N 3 J5N C36 C35 SING N N 4 J5N C38 C39 SING N N 5 J5N C35 N34 SING N N 6 J5N C39 N34 SING N N 7 J5N N34 C31 SING N N 8 J5N C31 N32 DOUB Y N 9 J5N C31 S30 SING Y N 10 J5N N32 C28 SING Y N 11 J5N S30 C29 SING Y N 12 J5N C26 C27 DOUB Y N 13 J5N C26 C25 SING Y N 14 J5N C28 C25 SING N N 15 J5N C28 C29 DOUB Y N 16 J5N C27 C22 SING Y N 17 J5N C11 C10 TRIP N N 18 J5N C25 C24 DOUB Y N 19 J5N C29 F33 SING N N 20 J5N C10 C3 SING N N 21 J5N C3 C4 SING N N 22 J5N C3 C2 SING N N 23 J5N C4 C5 SING N N 24 J5N C4 O8 SING N N 25 J5N O21 C20 DOUB N N 26 J5N C22 C20 SING N N 27 J5N C22 C23 DOUB Y N 28 J5N C24 C23 SING Y N 29 J5N C5 N1 SING N N 30 J5N C5 C6 SING N N 31 J5N O8 C7 SING N N 32 J5N C20 N19 SING N N 33 J5N O9 C6 SING N N 34 J5N C2 N1 SING N N 35 J5N N1 C12 SING N N 36 J5N O14 C12 DOUB N N 37 J5N C6 C7 SING N N 38 J5N C12 C13 SING N N 39 J5N N19 C13 SING N N 40 J5N C13 C15 SING N N 41 J5N C15 C16 SING N N 42 J5N C16 C18 SING N N 43 J5N C16 C17 SING N N 44 J5N C11 H1 SING N N 45 J5N C7 H2 SING N N 46 J5N C7 H3 SING N N 47 J5N C6 H4 SING N N 48 J5N C5 H5 SING N N 49 J5N C4 H6 SING N N 50 J5N C39 H7 SING N N 51 J5N C39 H8 SING N N 52 J5N C38 H9 SING N N 53 J5N C38 H10 SING N N 54 J5N C40 H12 SING N N 55 J5N C40 H13 SING N N 56 J5N C40 H14 SING N N 57 J5N C36 H15 SING N N 58 J5N C36 H16 SING N N 59 J5N C35 H17 SING N N 60 J5N C35 H18 SING N N 61 J5N C24 H19 SING N N 62 J5N C23 H20 SING N N 63 J5N C26 H21 SING N N 64 J5N C27 H22 SING N N 65 J5N N19 H23 SING N N 66 J5N C13 H24 SING N N 67 J5N C15 H25 SING N N 68 J5N C15 H26 SING N N 69 J5N C16 H27 SING N N 70 J5N C18 H28 SING N N 71 J5N C18 H29 SING N N 72 J5N C18 H30 SING N N 73 J5N C17 H31 SING N N 74 J5N C17 H32 SING N N 75 J5N C17 H33 SING N N 76 J5N O9 H34 SING N N 77 J5N C3 H35 SING N N 78 J5N C2 H36 SING N N 79 J5N C2 H37 SING N N 80 # # 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 J5N InChI InChI 1.03 "InChI=1S/C29H36FN5O4S/c1-5-18-15-35(24-22(36)16-39-25(18)24)28(38)21(14-17(2)3)31-27(37)20-8-6-19(7-9-20)23-26(30)40-29(32-23)34-12-10-33(4)11-13-34/h1,6-9,17-18,21-22,24-25,36H,10-16H2,2-4H3,(H,31,37)/t18-,21+,22+,24-,25-/m1/s1" J5N InChIKey InChI 1.03 LXQZJMLAONLFAB-KFGZMKLQSA-N J5N SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[C@@H](C#C)[C@H]5OC[C@H](O)[C@@H]45" J5N SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](C#C)[CH]5OC[CH](O)[CH]45" J5N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]2[C@H]1[C@H](CO2)O)C#C)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F" J5N SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)C#C)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F" # _pdbx_chem_comp_identifier.comp_id J5N _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}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J5N "Create component" 2019-02-01 EBI J5N "Initial release" 2020-02-19 RCSB ##