data_K4M # _chem_comp.id K4M _chem_comp.name "(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H21 B F2 N4 O4" _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 514.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4M _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 6MVQ _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 K4M C29 C1 C 0 1 Y N N 10.474 45.314 49.092 -4.432 2.504 -0.095 C29 K4M 1 K4M C31 C2 C 0 1 Y N N 9.816 45.097 50.295 -4.558 1.257 -0.673 C31 K4M 2 K4M C1 C3 C 0 1 N N N 2.571 39.746 45.744 4.898 -2.177 2.865 C1 K4M 3 K4M C5 C4 C 0 1 Y N N 3.591 40.395 49.356 2.569 -1.097 0.076 C5 K4M 4 K4M C3 C5 C 0 1 N N N 2.858 40.497 48.059 3.643 -1.770 0.817 C3 K4M 5 K4M C6 C6 C 0 1 Y N N 3.512 39.325 50.396 2.651 0.101 -0.615 C6 K4M 6 K4M C21 C7 C 0 1 Y N N 8.616 43.759 51.923 -3.837 -1.114 -0.909 C21 K4M 7 K4M C9 C8 C 0 1 Y N N 5.904 41.573 51.800 -0.789 -0.738 -1.217 C9 K4M 8 K4M C14 C9 C 0 1 N N N 6.633 44.573 49.661 -1.618 -4.022 0.482 C14 K4M 9 K4M C13 C10 C 0 1 Y N N 4.575 41.406 49.821 1.178 -1.558 -0.095 C13 K4M 10 K4M C12 C11 C 0 1 Y N N 5.101 42.597 49.353 0.468 -2.672 0.344 C12 K4M 11 K4M C11 C12 C 0 1 Y N N 6.047 43.281 50.131 -0.849 -2.816 0.007 C11 K4M 12 K4M C8 C13 C 0 1 Y N N 4.968 40.898 51.033 0.550 -0.580 -0.882 C8 K4M 13 K4M C24 C14 C 0 1 Y N N 10.132 42.996 48.517 -2.600 1.690 1.260 C24 K4M 14 K4M C15 C15 C 0 1 N N N 5.887 45.413 48.621 -1.843 -4.169 1.988 C15 K4M 15 K4M O7 O1 O 0 1 Y N N 4.386 39.757 51.361 1.457 0.378 -1.164 O7 K4M 16 K4M F30 F1 F 0 1 N N N 10.949 46.533 48.795 -5.259 3.507 -0.463 F30 K4M 17 K4M C25 C16 C 0 1 Y N N 10.632 44.265 48.200 -3.451 2.728 0.876 C25 K4M 18 K4M B26 B1 B 0 1 N N N 11.338 44.528 46.907 -3.305 4.146 1.533 B26 K4M 19 K4M O27 O2 O 0 1 N N N 12.865 44.406 46.877 -2.308 4.373 2.519 O27 K4M 20 K4M O28 O3 O 0 1 N N N 10.657 45.467 45.890 -4.171 5.202 1.143 O28 K4M 21 K4M C23 C17 C 0 1 Y N N 9.473 42.779 49.727 -2.719 0.449 0.676 C23 K4M 22 K4M C22 C18 C 0 1 Y N N 9.327 43.833 50.621 -3.703 0.223 -0.291 C22 K4M 23 K4M N20 N1 N 0 1 Y N N 9.076 44.245 53.095 -4.950 -1.650 -1.370 N20 K4M 24 K4M C19 C19 C 0 1 Y N N 8.147 44.081 54.067 -4.698 -2.858 -1.861 C19 K4M 25 K4M N18 N2 N 0 1 Y N N 7.046 43.515 53.538 -3.423 -3.125 -1.727 N18 K4M 26 K4M N17 N3 N 0 1 Y N N 7.373 43.371 52.196 -2.833 -2.010 -1.111 N17 K4M 27 K4M C10 C20 C 0 1 Y N N 6.481 42.786 51.374 -1.483 -1.852 -0.772 C10 K4M 28 K4M C16 C21 C 0 1 N N N 7.126 44.617 48.218 -0.849 -5.085 1.269 C16 K4M 29 K4M N2 N4 N 0 1 N N N 3.241 39.733 47.035 3.827 -1.505 2.126 N2 K4M 30 K4M O4 O4 O 0 1 N N N 1.902 41.250 47.980 4.367 -2.567 0.250 O4 K4M 31 K4M C32 C22 C 0 1 Y N N 2.651 38.117 50.462 3.858 0.940 -0.729 C32 K4M 32 K4M C33 C23 C 0 1 Y N N 1.445 38.119 49.767 5.049 0.542 -0.115 C33 K4M 33 K4M C34 C24 C 0 1 Y N N 0.597 37.031 49.832 6.174 1.330 -0.226 C34 K4M 34 K4M C38 C25 C 0 1 Y N N 2.987 37.040 51.277 3.817 2.133 -1.456 C38 K4M 35 K4M C37 C26 C 0 1 Y N N 2.130 35.940 51.347 4.949 2.913 -1.559 C37 K4M 36 K4M C35 C27 C 0 1 Y N N 0.937 35.942 50.620 6.126 2.516 -0.943 C35 K4M 37 K4M F36 F2 F 0 1 N N N 0.092 34.909 50.662 7.232 3.284 -1.048 F36 K4M 38 K4M H1 H1 H 0 1 N N N 9.682 45.916 50.986 -5.318 1.082 -1.419 H1 K4M 39 K4M H2 H2 H 0 1 N N N 3.066 39.035 45.066 4.892 -1.838 3.901 H2 K4M 40 K4M H3 H3 H 0 1 N N N 1.518 39.455 45.874 4.741 -3.255 2.834 H3 K4M 41 K4M H4 H4 H 0 1 N N N 2.621 40.758 45.315 5.859 -1.936 2.410 H4 K4M 42 K4M H5 H5 H 0 1 N N N 6.200 41.157 52.752 -1.287 0.005 -1.821 H5 K4M 43 K4M H6 H6 H 0 1 N N N 7.232 45.136 50.392 -2.412 -4.364 -0.182 H6 K4M 44 K4M H7 H7 H 0 1 N N N 4.787 42.996 48.400 0.957 -3.422 0.949 H7 K4M 45 K4M H8 H8 H 0 1 N N N 10.257 42.180 47.820 -1.839 1.864 2.007 H8 K4M 46 K4M H9 H9 H 0 1 N N N 5.929 46.511 48.667 -1.435 -3.393 2.636 H9 K4M 47 K4M H10 H10 H 0 1 N N N 4.893 45.099 48.270 -2.786 -4.608 2.316 H10 K4M 48 K4M H11 H11 H 0 1 N N N 13.148 43.800 47.551 -2.296 5.275 2.865 H11 K4M 49 K4M H12 H12 H 0 1 N N N 9.716 45.446 46.020 -4.005 6.036 1.602 H12 K4M 50 K4M H13 H13 H 0 1 N N N 9.080 41.802 49.967 -2.052 -0.349 0.965 H13 K4M 51 K4M H14 H14 H 0 1 N N N 8.270 44.360 55.103 -5.431 -3.518 -2.301 H14 K4M 52 K4M H15 H15 H 0 1 N N N 7.024 43.730 47.575 -1.138 -6.126 1.125 H15 K4M 53 K4M H16 H16 H 0 1 N N N 8.061 45.142 47.973 0.213 -4.912 1.445 H16 K4M 54 K4M H17 H17 H 0 1 N N N 4.024 39.124 47.160 3.249 -0.870 2.578 H17 K4M 55 K4M H18 H18 H 0 1 N N N 1.170 38.978 49.172 5.088 -0.381 0.444 H18 K4M 56 K4M H19 H19 H 0 1 N N N -0.326 37.028 49.272 7.095 1.025 0.248 H19 K4M 57 K4M H20 H20 H 0 1 N N N 3.902 37.055 51.850 2.901 2.443 -1.936 H20 K4M 58 K4M H21 H21 H 0 1 N N N 2.389 35.090 51.961 4.918 3.835 -2.121 H21 K4M 59 # # 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 K4M C1 N2 SING N N 1 K4M O28 B26 SING N N 2 K4M O27 B26 SING N N 3 K4M B26 C25 SING N N 4 K4M N2 C3 SING N N 5 K4M O4 C3 DOUB N N 6 K4M C3 C5 SING N N 7 K4M C25 C24 DOUB Y N 8 K4M C25 C29 SING Y N 9 K4M C16 C15 SING N N 10 K4M C16 C14 SING N N 11 K4M C24 C23 SING Y N 12 K4M C15 C14 SING N N 13 K4M F30 C29 SING N N 14 K4M C29 C31 DOUB Y N 15 K4M C12 C13 DOUB Y N 16 K4M C12 C11 SING Y N 17 K4M C5 C13 SING Y N 18 K4M C5 C6 DOUB Y N 19 K4M C14 C11 SING N N 20 K4M C23 C22 DOUB Y N 21 K4M C33 C34 DOUB Y N 22 K4M C33 C32 SING Y N 23 K4M C13 C8 SING Y N 24 K4M C34 C35 SING Y N 25 K4M C11 C10 DOUB Y N 26 K4M C31 C22 SING Y N 27 K4M C6 C32 SING N N 28 K4M C6 O7 SING Y N 29 K4M C32 C38 DOUB Y N 30 K4M C35 F36 SING N N 31 K4M C35 C37 DOUB Y N 32 K4M C22 C21 SING N N 33 K4M C8 O7 SING Y N 34 K4M C8 C9 DOUB Y N 35 K4M C38 C37 SING Y N 36 K4M C10 C9 SING Y N 37 K4M C10 N17 SING N N 38 K4M C21 N17 SING Y N 39 K4M C21 N20 DOUB Y N 40 K4M N17 N18 SING Y N 41 K4M N20 C19 SING Y N 42 K4M N18 C19 DOUB Y N 43 K4M C31 H1 SING N N 44 K4M C1 H2 SING N N 45 K4M C1 H3 SING N N 46 K4M C1 H4 SING N N 47 K4M C9 H5 SING N N 48 K4M C14 H6 SING N N 49 K4M C12 H7 SING N N 50 K4M C24 H8 SING N N 51 K4M C15 H9 SING N N 52 K4M C15 H10 SING N N 53 K4M O27 H11 SING N N 54 K4M O28 H12 SING N N 55 K4M C23 H13 SING N N 56 K4M C19 H14 SING N N 57 K4M C16 H15 SING N N 58 K4M C16 H16 SING N N 59 K4M N2 H17 SING N N 60 K4M C33 H18 SING N N 61 K4M C34 H19 SING N N 62 K4M C38 H20 SING N N 63 K4M C37 H21 SING N N 64 # # 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 K4M SMILES ACDLabs 12.01 "c6(cc(c1n(ncn1)c5cc3c(c(c(c2ccc(cc2)F)o3)C(NC)=O)cc5C4CC4)ccc6B(O)O)F" K4M InChI InChI 1.03 "InChI=1S/C27H21BF2N4O4/c1-31-27(35)24-19-11-18(14-2-3-14)22(12-23(19)38-25(24)15-4-7-17(29)8-5-15)34-26(32-13-33-34)16-6-9-20(28(36)37)21(30)10-16/h4-14,36-37H,2-3H2,1H3,(H,31,35)" K4M InChIKey InChI 1.03 JILXKKKBOFQHHM-UHFFFAOYSA-N K4M SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1c(oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6" K4M SMILES CACTVS 3.385 "CNC(=O)c1c(oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6" K4M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccc(cc1F)c2ncnn2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O" K4M SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccc(cc1F)c2ncnn2c3cc4c(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 K4M "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid" K4M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-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 K4M "Create component" 2018-10-29 RCSB K4M "Initial release" 2019-09-04 RCSB ##