data_K4J # _chem_comp.id K4J _chem_comp.name "(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H23 B F2 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-29 _chem_comp.pdbx_modified_date 2019-08-30 _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 532.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4J _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 6MVK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 K4J C3 C1 C 0 1 N N N 2.905 40.826 48.166 3.722 -1.747 1.008 C3 K4J 1 K4J C5 C2 C 0 1 Y N N 3.388 40.586 49.548 2.693 -1.046 0.231 C5 K4J 2 K4J C6 C3 C 0 1 Y N N 3.130 39.472 50.504 2.842 0.123 -0.496 C6 K4J 3 K4J N11 N1 N 0 1 N N N 6.555 43.435 53.067 -2.736 -1.720 -1.009 N11 K4J 4 K4J C12 C4 C 0 1 N N S 7.920 43.165 53.448 -3.870 -1.250 -0.199 C12 K4J 5 K4J C13 C5 C 0 1 N N N 8.052 43.993 54.731 -5.103 -1.596 -1.056 C13 K4J 6 K4J C17 C6 C 0 1 Y N N 8.811 43.660 52.410 -3.781 0.238 0.024 C17 K4J 7 K4J C19 C7 C 0 1 Y N N 9.806 45.491 51.251 -3.412 2.440 -0.844 C19 K4J 8 K4J O22 O1 O 0 1 N N N 12.192 44.097 48.493 -3.123 5.376 -0.406 O22 K4J 9 K4J O23 O2 O 0 1 N N N 11.188 46.530 48.825 -3.838 5.075 1.928 O23 K4J 10 K4J C24 C8 C 0 1 Y N N 10.323 43.229 50.602 -3.898 2.123 1.499 C24 K4J 11 K4J C26 C9 C 0 1 Y N N 9.478 42.760 51.601 -3.979 0.757 1.289 C26 K4J 12 K4J C27 C10 C 0 1 Y N N 5.620 43.432 50.795 -0.814 -2.596 0.161 C27 K4J 13 K4J C29 C11 C 0 1 Y N N 4.256 41.575 50.211 1.283 -1.443 0.055 C29 K4J 14 K4J C30 C12 C 0 1 N N N 6.259 44.724 50.455 -1.650 -3.748 0.657 C30 K4J 15 K4J C31 C13 C 0 1 N N N 5.696 45.512 49.273 -1.712 -3.977 2.168 C31 K4J 16 K4J C32 C14 C 0 1 N N N 6.986 44.717 49.113 -0.916 -4.937 1.280 C32 K4J 17 K4J C33 C15 C 0 1 Y N N 2.285 38.270 50.387 4.093 0.894 -0.624 C33 K4J 18 K4J C34 C16 C 0 1 Y N N 1.210 38.282 49.511 5.256 0.456 0.014 C34 K4J 19 K4J C35 C17 C 0 1 Y N N 0.381 37.174 49.431 6.422 1.181 -0.108 C35 K4J 20 K4J C36 C18 C 0 1 Y N N 0.615 36.076 50.249 6.441 2.344 -0.863 C36 K4J 21 K4J C38 C19 C 0 1 Y N N 1.672 36.079 51.148 5.290 2.784 -1.498 C38 K4J 22 K4J F25 F1 F 0 1 N N N 10.983 42.357 49.816 -4.092 2.631 2.736 F25 K4J 23 K4J C20 C20 C 0 1 Y N N 10.490 44.595 50.426 -3.616 2.974 0.428 C20 K4J 24 K4J B21 B1 B 0 1 N N N 11.400 45.103 49.350 -3.523 4.524 0.657 B21 K4J 25 K4J C18 C21 C 0 1 Y N N 8.962 45.022 52.249 -3.496 1.078 -1.040 C18 K4J 26 K4J O14 O3 O 0 1 N N N 6.755 44.488 55.028 -4.540 -2.218 -2.247 O14 K4J 27 K4J C15 C22 C 0 1 N N N 5.953 44.297 53.860 -3.206 -2.251 -2.146 C15 K4J 28 K4J O16 O4 O 0 1 N N N 4.895 44.880 53.674 -2.487 -2.720 -3.006 O16 K4J 29 K4J C10 C23 C 0 1 Y N N 5.825 42.839 52.046 -1.386 -1.623 -0.654 C10 K4J 30 K4J C9 C24 C 0 1 Y N N 5.218 41.637 52.387 -0.628 -0.559 -1.116 C9 K4J 31 K4J C8 C25 C 0 1 Y N N 4.438 41.004 51.446 0.712 -0.458 -0.767 C8 K4J 32 K4J O7 O5 O 0 1 Y N N 3.816 39.852 51.625 1.670 0.444 -1.067 O7 K4J 33 K4J C28 C26 C 0 1 Y N N 4.831 42.777 49.850 0.514 -2.509 0.515 C28 K4J 34 K4J N2 N2 N 0 1 N N N 3.228 40.013 47.168 3.902 -1.449 2.310 N2 K4J 35 K4J C1 C27 C 0 1 N N N 2.733 40.250 45.825 4.930 -2.149 3.086 C1 K4J 36 K4J O4 O6 O 0 1 N N N 2.181 41.794 48.014 4.409 -2.600 0.478 O4 K4J 37 K4J C39 C28 C 0 1 Y N N 2.505 37.188 51.231 4.120 2.064 -1.388 C39 K4J 38 K4J F37 F2 F 0 1 N N N -0.195 35.009 50.163 7.587 3.051 -0.980 F37 K4J 39 K4J H1 H1 H 0 1 N N N 8.087 42.098 53.656 -3.905 -1.779 0.754 H1 K4J 40 K4J H2 H2 H 0 1 N N N 8.415 43.361 55.555 -5.750 -2.296 -0.529 H2 K4J 41 K4J H3 H3 H 0 1 N N N 8.750 44.828 54.574 -5.651 -0.692 -1.320 H3 K4J 42 K4J H4 H4 H 0 1 N N N 9.934 46.554 51.112 -3.190 3.093 -1.675 H4 K4J 43 K4J H5 H5 H 0 1 N N N 12.240 43.263 48.946 -2.997 4.920 -1.250 H5 K4J 44 K4J H6 H6 H 0 1 N N N 10.686 47.030 49.458 -3.751 6.037 1.972 H6 K4J 45 K4J H7 H7 H 0 1 N N N 9.343 41.698 51.744 -4.196 0.097 2.115 H7 K4J 46 K4J H8 H8 H 0 1 N N N 6.717 45.304 51.270 -2.550 -3.959 0.079 H8 K4J 47 K4J H9 H9 H 0 1 N N N 5.725 46.612 49.281 -1.147 -3.295 2.804 H9 K4J 48 K4J H10 H10 H 0 1 N N N 4.776 45.173 48.774 -2.652 -4.339 2.585 H10 K4J 49 K4J H11 H11 H 0 1 N N N 6.997 43.805 48.498 -1.333 -5.930 1.112 H11 K4J 50 K4J H12 H12 H 0 1 N N N 7.946 45.243 49.005 0.171 -4.886 1.332 H12 K4J 51 K4J H13 H13 H 0 1 N N N 1.020 39.149 48.895 5.242 -0.450 0.603 H13 K4J 52 K4J H14 H14 H 0 1 N N N -0.444 37.164 48.735 7.321 0.843 0.384 H14 K4J 53 K4J H15 H15 H 0 1 N N N 1.847 35.222 51.781 5.312 3.691 -2.085 H15 K4J 54 K4J H16 H16 H 0 1 N N N 8.432 45.712 52.889 -3.337 0.665 -2.025 H16 K4J 55 K4J H17 H17 H 0 1 N N N 5.355 41.209 53.369 -1.080 0.191 -1.748 H17 K4J 56 K4J H18 H18 H 0 1 N N N 4.675 43.197 48.867 0.958 -3.264 1.147 H18 K4J 57 K4J H19 H19 H 0 1 N N N 3.820 39.227 47.344 3.352 -0.772 2.734 H19 K4J 58 K4J H20 H20 H 0 1 N N N 3.113 39.469 45.150 5.907 -1.971 2.637 H20 K4J 59 K4J H21 H21 H 0 1 N N N 1.633 40.226 45.830 4.927 -1.777 4.110 H21 K4J 60 K4J H22 H22 H 0 1 N N N 3.077 41.235 45.476 4.719 -3.218 3.086 H22 K4J 61 K4J H23 H23 H 0 1 N N N 3.316 37.209 51.944 3.226 2.405 -1.888 H23 K4J 62 # # 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 K4J C1 N2 SING N N 1 K4J N2 C3 SING N N 2 K4J O4 C3 DOUB N N 3 K4J C3 C5 SING N N 4 K4J O22 B21 SING N N 5 K4J O23 B21 SING N N 6 K4J C32 C31 SING N N 7 K4J C32 C30 SING N N 8 K4J C31 C30 SING N N 9 K4J B21 C20 SING N N 10 K4J C35 C34 DOUB Y N 11 K4J C35 C36 SING Y N 12 K4J C34 C33 SING Y N 13 K4J C5 C29 SING Y N 14 K4J C5 C6 DOUB Y N 15 K4J F25 C24 SING N N 16 K4J C28 C29 DOUB Y N 17 K4J C28 C27 SING Y N 18 K4J F37 C36 SING N N 19 K4J C29 C8 SING Y N 20 K4J C36 C38 DOUB Y N 21 K4J C33 C6 SING N N 22 K4J C33 C39 DOUB Y N 23 K4J C20 C24 DOUB Y N 24 K4J C20 C19 SING Y N 25 K4J C30 C27 SING N N 26 K4J C6 O7 SING Y N 27 K4J C24 C26 SING Y N 28 K4J C27 C10 DOUB Y N 29 K4J C38 C39 SING Y N 30 K4J C19 C18 DOUB Y N 31 K4J C8 O7 SING Y N 32 K4J C8 C9 DOUB Y N 33 K4J C26 C17 DOUB Y N 34 K4J C10 C9 SING Y N 35 K4J C10 N11 SING N N 36 K4J C18 C17 SING Y N 37 K4J C17 C12 SING N N 38 K4J N11 C12 SING N N 39 K4J N11 C15 SING N N 40 K4J C12 C13 SING N N 41 K4J O16 C15 DOUB N N 42 K4J C15 O14 SING N N 43 K4J C13 O14 SING N N 44 K4J C12 H1 SING N N 45 K4J C13 H2 SING N N 46 K4J C13 H3 SING N N 47 K4J C19 H4 SING N N 48 K4J O22 H5 SING N N 49 K4J O23 H6 SING N N 50 K4J C26 H7 SING N N 51 K4J C30 H8 SING N N 52 K4J C31 H9 SING N N 53 K4J C31 H10 SING N N 54 K4J C32 H11 SING N N 55 K4J C32 H12 SING N N 56 K4J C34 H13 SING N N 57 K4J C35 H14 SING N N 58 K4J C38 H15 SING N N 59 K4J C18 H16 SING N N 60 K4J C9 H17 SING N N 61 K4J C28 H18 SING N N 62 K4J N2 H19 SING N N 63 K4J C1 H20 SING N N 64 K4J C1 H21 SING N N 65 K4J C1 H22 SING N N 66 K4J C39 H23 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 K4J SMILES ACDLabs 12.01 "C(c5c4c(cc(N1C(COC1=O)c2cc(F)c(cc2)B(O)O)c(C3CC3)c4)oc5c6ccc(cc6)F)(NC)=O" K4J InChI InChI 1.03 "InChI=1S/C28H23BF2N2O6/c1-32-27(34)25-19-11-18(14-2-3-14)22(12-24(19)39-26(25)15-4-7-17(30)8-5-15)33-23(13-38-28(33)35)16-6-9-20(29(36)37)21(31)10-16/h4-12,14,23,36-37H,2-3,13H2,1H3,(H,32,34)/t23-/m1/s1" K4J InChIKey InChI 1.03 PZMMURFIDMHRSQ-HSZRJFAPSA-N K4J SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1c(oc2cc(N3[C@H](COC3=O)c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6" K4J SMILES CACTVS 3.385 "CNC(=O)c1c(oc2cc(N3[CH](COC3=O)c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6" K4J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccc(cc1F)[C@H]2COC(=O)N2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O" K4J SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccc(cc1F)C2COC(=O)N2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O" # # 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 K4J "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid" K4J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[(4~{S})-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxidanylidene-1,3-oxazolidin-4-yl]-2-fluoranyl-phenyl]boronic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K4J "Create component" 2018-10-29 RCSB K4J "Initial release" 2019-09-04 RCSB ##