data_J5T # _chem_comp.id J5T _chem_comp.name "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-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 "C27 H35 Cl 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 580.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J5T _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 6QLW _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 J5T C1 C1 C 0 1 Y N N -9.636 0.124 23.292 -0.407 1.606 -0.450 C1 J5T 1 J5T C2 C2 C 0 1 Y N N -10.149 -1.085 22.849 -0.935 0.547 0.294 C2 J5T 2 J5T C3 C3 C 0 1 Y N N -10.387 0.889 24.122 -1.263 2.540 -1.042 C3 J5T 3 J5T O4 O1 O 0 1 N N N -1.988 -2.800 24.716 5.525 -3.748 1.177 O4 J5T 4 J5T C7 C4 C 0 1 N N N -8.238 0.492 22.877 1.054 1.742 -0.605 C7 J5T 5 J5T C8 C5 C 0 1 N N S -6.087 1.284 23.494 3.322 0.913 -0.280 C8 J5T 6 J5T C9 C6 C 0 1 N N N -5.506 -0.047 23.912 3.922 -0.463 -0.142 C9 J5T 7 J5T C10 C7 C 0 1 N N R -3.957 -1.935 23.471 5.903 -1.965 -0.450 C10 J5T 8 J5T C11 C8 C 0 1 N N N -4.683 -0.590 21.629 6.178 0.377 -0.853 C11 J5T 9 J5T C12 C9 C 0 1 N N R -4.763 -2.055 21.203 7.258 -0.389 -1.706 C12 J5T 10 J5T C13 C10 C 0 1 N N S -3.746 -2.674 22.160 7.355 -1.741 -0.956 C13 J5T 11 J5T C14 C11 C 0 1 N N R -2.536 -1.659 24.008 6.084 -2.444 1.006 C14 J5T 12 J5T C15 C12 C 0 1 N N N -1.761 -1.452 22.747 7.615 -2.482 1.204 C15 J5T 13 J5T C16 C13 C 0 1 Y N N -13.494 -1.215 24.408 -4.607 1.224 0.010 C16 J5T 14 J5T C19 C14 C 0 1 N N N -17.343 -3.803 24.716 -7.122 -1.934 -0.916 C19 J5T 15 J5T C20 C15 C 0 1 N N N -15.745 -4.246 22.810 -8.723 -0.709 0.423 C20 J5T 16 J5T C21 C16 C 0 1 N N N -16.913 -4.630 21.974 -9.567 -1.977 0.575 C21 J5T 17 J5T C22 C17 C 0 1 N N N -18.410 -4.075 23.713 -7.965 -3.202 -0.764 C22 J5T 18 J5T C24 C18 C 0 1 N N N -5.908 3.721 24.149 3.605 1.400 2.155 C24 J5T 19 J5T C27 C19 C 0 1 N N N -19.228 -5.331 21.844 -10.231 -4.026 -0.533 C27 J5T 20 J5T F2 F1 F 0 1 N N N -13.705 0.177 26.577 -5.039 3.588 0.093 F2 J5T 21 J5T C17 C20 C 0 1 Y N N -14.169 -0.810 25.677 -5.423 2.293 0.114 C17 J5T 22 J5T S1 S1 S 0 1 Y N N -15.637 -1.653 25.942 -7.077 1.710 0.283 S1 J5T 23 J5T C18 C21 C 0 1 Y N N -15.323 -2.484 24.438 -6.505 0.047 0.196 C18 J5T 24 J5T N4 N1 N 0 1 N N N -16.164 -3.447 23.958 -7.310 -1.079 0.265 N4 J5T 25 J5T N5 N2 N 0 1 N N N -18.049 -5.130 22.759 -9.378 -2.832 -0.606 N5 J5T 26 J5T N3 N3 N 0 1 Y N N -14.158 -2.219 23.809 -5.217 0.038 0.057 N3 J5T 27 J5T C5 C22 C 0 1 Y N N -12.187 -0.706 23.995 -3.142 1.357 -0.150 C5 J5T 28 J5T C4 C23 C 0 1 Y N N -11.410 -1.501 23.186 -2.287 0.424 0.442 C4 J5T 29 J5T C6 C24 C 0 1 Y N N -11.661 0.490 24.487 -2.615 2.417 -0.893 C6 J5T 30 J5T O2 O2 O 0 1 N N N -7.738 -0.090 21.898 1.514 2.667 -1.248 O2 J5T 31 J5T N1 N4 N 0 1 N N N -7.494 1.268 23.652 1.879 0.842 -0.034 N1 J5T 32 J5T C23 C25 C 0 1 N N N -5.448 2.312 24.403 3.967 1.855 0.739 C23 J5T 33 J5T C26 C26 C 0 1 N N N -5.336 4.176 22.827 4.289 0.064 2.451 C26 J5T 34 J5T C25 C27 C 0 1 N N N -5.582 4.619 25.343 4.077 2.449 3.163 C25 J5T 35 J5T O3 O3 O 0 1 N N N -5.772 -0.476 25.019 3.239 -1.386 0.247 O3 J5T 36 J5T N2 N5 N 0 1 N N N -4.723 -0.734 23.074 5.218 -0.666 -0.452 N2 J5T 37 J5T CL CL1 CL 0 0 N N N -4.193 -2.023 19.541 8.834 0.487 -1.686 CL J5T 38 J5T O1 O4 O 0 1 N N N -2.414 -2.310 21.774 8.135 -1.542 0.241 O1 J5T 39 J5T H1 H1 H 0 1 N N N -9.538 -1.716 22.221 -0.275 -0.175 0.751 H1 J5T 40 J5T H2 H2 H 0 1 N N N -9.988 1.818 24.502 -0.855 3.359 -1.617 H2 J5T 41 J5T H3 H3 H 0 1 N N N -2.475 -2.939 25.520 5.611 -4.098 2.074 H3 J5T 42 J5T H4 H4 H 0 1 N N N -5.811 1.494 22.450 3.501 1.289 -1.287 H4 J5T 43 J5T H5 H5 H 0 1 N N N -4.523 -2.555 24.182 5.372 -2.701 -1.054 H5 J5T 44 J5T H6 H6 H 0 1 N N N -3.747 -0.120 21.293 6.639 0.827 0.026 H6 J5T 45 J5T H7 H7 H 0 1 N N N -5.540 -0.010 21.254 5.681 1.140 -1.452 H7 J5T 46 J5T H8 H8 H 0 1 N N N -5.771 -2.492 21.266 6.911 -0.540 -2.728 H8 J5T 47 J5T H9 H9 H 0 1 N N N -3.890 -3.759 22.269 7.720 -2.553 -1.585 H9 J5T 48 J5T H10 H10 H 0 1 N N N -2.531 -0.752 24.630 5.625 -1.739 1.700 H10 J5T 49 J5T H11 H11 H 0 1 N N N -0.710 -1.748 22.883 7.875 -2.171 2.216 H11 J5T 50 J5T H12 H12 H 0 1 N N N -1.807 -0.400 22.430 7.999 -3.483 1.006 H12 J5T 51 J5T H13 H13 H 0 1 N N N -17.640 -2.973 25.374 -6.070 -2.206 -1.004 H13 J5T 52 J5T H14 H14 H 0 1 N N N -17.151 -4.700 25.322 -7.434 -1.394 -1.809 H14 J5T 53 J5T H15 H15 H 0 1 N N N -15.245 -5.157 23.169 -9.054 -0.155 -0.456 H15 J5T 54 J5T H16 H16 H 0 1 N N N -15.043 -3.659 22.200 -8.838 -0.086 1.310 H16 J5T 55 J5T H17 H17 H 0 1 N N N -16.598 -5.418 21.275 -9.254 -2.517 1.468 H17 J5T 56 J5T H18 H18 H 0 1 N N N -17.242 -3.747 21.407 -10.618 -1.706 0.663 H18 J5T 57 J5T H19 H19 H 0 1 N N N -18.608 -3.149 23.153 -7.850 -3.824 -1.652 H19 J5T 58 J5T H20 H20 H 0 1 N N N -19.322 -4.383 24.246 -7.634 -3.757 0.114 H20 J5T 59 J5T H21 H21 H 0 1 N N N -7.003 3.699 24.046 2.525 1.281 2.233 H21 J5T 60 J5T H22 H22 H 0 1 N N N -20.084 -5.706 22.425 -11.277 -3.723 -0.484 H22 J5T 61 J5T H23 H23 H 0 1 N N N -19.495 -4.373 21.374 -10.072 -4.640 -1.419 H23 J5T 62 J5T H24 H24 H 0 1 N N N -18.966 -6.061 21.064 -9.976 -4.600 0.358 H24 J5T 63 J5T H26 H26 H 0 1 N N N -11.790 -2.443 22.820 -2.696 -0.394 1.017 H26 J5T 64 J5T H27 H27 H 0 1 N N N -12.249 1.104 25.153 -3.276 3.138 -1.350 H27 J5T 65 J5T H28 H28 H 0 1 N N N -7.926 1.842 24.348 1.518 0.148 0.539 H28 J5T 66 J5T H29 H29 H 0 1 N N N -5.690 2.051 25.444 5.050 1.836 0.617 H29 J5T 67 J5T H30 H30 H 0 1 N N N -4.358 2.272 24.258 3.601 2.869 0.579 H30 J5T 68 J5T H31 H31 H 0 1 N N N -5.661 5.207 22.622 4.269 -0.124 3.524 H31 J5T 69 J5T H32 H32 H 0 1 N N N -4.237 4.140 22.871 3.762 -0.737 1.932 H32 J5T 70 J5T H33 H33 H 0 1 N N N -5.693 3.512 22.025 5.323 0.101 2.108 H33 J5T 71 J5T H34 H34 H 0 1 N N N -6.042 4.203 26.252 3.590 3.401 2.952 H34 J5T 72 J5T H35 H35 H 0 1 N N N -4.491 4.672 25.475 3.820 2.125 4.172 H35 J5T 73 J5T H36 H36 H 0 1 N N N -5.978 5.629 25.161 5.158 2.569 3.085 H36 J5T 74 # # 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 J5T CL C12 SING N N 1 J5T C12 C11 SING N N 2 J5T C12 C13 SING N N 3 J5T C11 N2 SING N N 4 J5T O1 C13 SING N N 5 J5T O1 C15 SING N N 6 J5T C27 N5 SING N N 7 J5T O2 C7 DOUB N N 8 J5T C21 N5 SING N N 9 J5T C21 C20 SING N N 10 J5T C13 C10 SING N N 11 J5T C15 C14 SING N N 12 J5T N5 C22 SING N N 13 J5T C20 N4 SING N N 14 J5T C26 C24 SING N N 15 J5T C2 C4 DOUB Y N 16 J5T C2 C1 SING Y N 17 J5T C7 C1 SING N N 18 J5T C7 N1 SING N N 19 J5T N2 C10 SING N N 20 J5T N2 C9 SING N N 21 J5T C4 C5 SING Y N 22 J5T C1 C3 DOUB Y N 23 J5T C10 C14 SING N N 24 J5T C8 N1 SING N N 25 J5T C8 C9 SING N N 26 J5T C8 C23 SING N N 27 J5T C22 C19 SING N N 28 J5T N3 C16 SING Y N 29 J5T N3 C18 DOUB Y N 30 J5T C9 O3 DOUB N N 31 J5T N4 C18 SING N N 32 J5T N4 C19 SING N N 33 J5T C5 C16 SING N N 34 J5T C5 C6 DOUB Y N 35 J5T C14 O4 SING N N 36 J5T C3 C6 SING Y N 37 J5T C24 C23 SING N N 38 J5T C24 C25 SING N N 39 J5T C16 C17 DOUB Y N 40 J5T C18 S1 SING Y N 41 J5T C17 S1 SING Y N 42 J5T C17 F2 SING N N 43 J5T C2 H1 SING N N 44 J5T C3 H2 SING N N 45 J5T O4 H3 SING N N 46 J5T C8 H4 SING N N 47 J5T C10 H5 SING N N 48 J5T C11 H6 SING N N 49 J5T C11 H7 SING N N 50 J5T C12 H8 SING N N 51 J5T C13 H9 SING N N 52 J5T C14 H10 SING N N 53 J5T C15 H11 SING N N 54 J5T C15 H12 SING N N 55 J5T C19 H13 SING N N 56 J5T C19 H14 SING N N 57 J5T C20 H15 SING N N 58 J5T C20 H16 SING N N 59 J5T C21 H17 SING N N 60 J5T C21 H18 SING N N 61 J5T C22 H19 SING N N 62 J5T C22 H20 SING N N 63 J5T C24 H21 SING N N 64 J5T C27 H22 SING N N 65 J5T C27 H23 SING N N 66 J5T C27 H24 SING N N 67 J5T C4 H26 SING N N 68 J5T C6 H27 SING N N 69 J5T N1 H28 SING N N 70 J5T C23 H29 SING N N 71 J5T C23 H30 SING N N 72 J5T C26 H31 SING N N 73 J5T C26 H32 SING N N 74 J5T C26 H33 SING N N 75 J5T C25 H34 SING N N 76 J5T C25 H35 SING N N 77 J5T C25 H36 SING N N 78 # # 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 J5T InChI InChI 1.03 "InChI=1S/C27H35ClFN5O4S/c1-15(2)12-19(26(37)34-13-18(28)23-22(34)20(35)14-38-23)30-25(36)17-6-4-16(5-7-17)21-24(29)39-27(31-21)33-10-8-32(3)9-11-33/h4-7,15,18-20,22-23,35H,8-14H2,1-3H3,(H,30,36)/t18-,19+,20+,22-,23-/m1/s1" J5T InChIKey InChI 1.03 OXNKTCQYKNTCGL-NBRHSQTJSA-N J5T SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[C@@H](Cl)[C@H]5OC[C@H](O)[C@@H]45" J5T SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](Cl)[CH]5OC[CH](O)[CH]45" J5T 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)Cl)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F" J5T SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)Cl)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F" # _pdbx_chem_comp_identifier.comp_id J5T _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}~{S})-6-chloranyl-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 J5T "Create component" 2019-02-01 EBI J5T "Initial release" 2020-02-19 RCSB ##