data_K4P # _chem_comp.id K4P _chem_comp.name "6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H23 B Cl F N2 O6 S" _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 568.809 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4P _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 6MVO _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 K4P C1 C1 C 0 1 N N N -9.590 -11.238 32.131 5.261 -0.573 -3.792 C1 K4P 1 K4P N2 N1 N 0 1 N N N -9.333 -12.660 31.998 4.352 -0.140 -2.727 N2 K4P 2 K4P C3 C2 C 0 1 N N N -8.163 -13.135 31.574 4.209 -0.890 -1.617 C3 K4P 3 K4P O4 O1 O 0 1 N N N -7.232 -12.412 31.276 4.835 -1.926 -1.498 O4 K4P 4 K4P C5 C3 C 0 1 Y N N -7.969 -14.604 31.474 3.299 -0.456 -0.551 C5 K4P 5 K4P C6 C4 C 0 1 Y N N -8.201 -15.673 32.496 3.602 0.345 0.537 C6 K4P 6 K4P O7 O2 O 0 1 Y N N -7.836 -16.806 31.834 2.500 0.515 1.286 O7 K4P 7 K4P C8 C5 C 0 1 Y N N -7.447 -16.559 30.601 1.442 -0.137 0.760 C8 K4P 8 K4P C9 C6 C 0 1 Y N N -7.041 -17.533 29.728 0.118 -0.259 1.161 C9 K4P 9 K4P C10 C7 C 0 1 Y N N -6.650 -17.194 28.444 -0.767 -1.012 0.406 C10 K4P 10 K4P C12 C8 C 0 1 Y N N -7.013 -18.761 26.585 -3.026 -0.161 0.453 C12 K4P 11 K4P C13 C9 C 0 1 Y N N -8.395 -18.853 26.774 -4.155 0.048 1.241 C13 K4P 12 K4P C14 C10 C 0 1 Y N N -9.199 -19.281 25.738 -5.070 1.000 0.893 C14 K4P 13 K4P C15 C11 C 0 1 N N N -10.700 -19.425 25.767 -6.359 1.448 1.529 C15 K4P 14 K4P CL21 CL1 CL 0 0 N N N -6.597 -20.060 22.726 -3.492 2.525 -2.476 CL21 K4P 15 K4P C20 C12 C 0 1 Y N N -7.304 -19.588 24.304 -3.737 1.570 -1.046 C20 K4P 16 K4P C22 C13 C 0 1 Y N N -6.469 -19.156 25.347 -2.819 0.604 -0.692 C22 K4P 17 K4P C19 C14 C 0 1 Y N N -8.674 -19.630 24.530 -4.871 1.767 -0.258 C19 K4P 18 K4P B17 B1 B 0 1 N N N -9.868 -20.071 23.638 -6.089 2.753 -0.365 B17 K4P 19 K4P O18 O3 O 0 1 N N N -10.094 -19.547 22.221 -6.306 3.720 -1.381 O18 K4P 20 K4P O16 O4 O 0 1 N N N -10.994 -20.085 24.530 -6.934 2.493 0.748 O16 K4P 21 K4P N11 N2 N 0 1 N N N -6.264 -18.366 27.735 -2.099 -1.131 0.814 N11 K4P 22 K4P S23 S1 S 0 1 N N N -4.655 -18.615 27.754 -2.572 -2.429 1.727 S23 K4P 23 K4P O26 O5 O 0 1 N N N -4.094 -17.936 28.889 -1.566 -3.406 1.494 O26 K4P 24 K4P C24 C15 C 0 1 N N N -4.524 -20.245 28.023 -2.494 -1.831 3.438 C24 K4P 25 K4P O25 O6 O 0 1 N N N -3.930 -18.247 26.569 -3.919 -2.658 1.339 O25 K4P 26 K4P C27 C16 C 0 1 Y N N -6.656 -15.856 28.035 -0.340 -1.649 -0.757 C27 K4P 27 K4P C30 C17 C 0 1 N N N -6.224 -15.555 26.650 -1.314 -2.464 -1.569 C30 K4P 28 K4P C31 C18 C 0 1 N N N -6.058 -14.114 26.185 -1.051 -3.967 -1.688 C31 K4P 29 K4P C32 C19 C 0 1 N N N -7.319 -14.897 25.826 -0.815 -3.050 -2.891 C32 K4P 30 K4P C28 C20 C 0 1 Y N N -7.081 -14.855 28.936 0.970 -1.536 -1.166 C28 K4P 31 K4P C29 C21 C 0 1 Y N N -7.472 -15.243 30.220 1.864 -0.777 -0.416 C29 K4P 32 K4P C33 C22 C 0 1 Y N N -8.638 -15.669 33.912 4.928 0.921 0.829 C33 K4P 33 K4P C34 C23 C 0 1 Y N N -8.344 -14.603 34.755 6.003 0.677 -0.030 C34 K4P 34 K4P C35 C24 C 0 1 Y N N -8.731 -14.651 36.091 7.240 1.217 0.247 C35 K4P 35 K4P C39 C25 C 0 1 Y N N -9.271 -16.799 34.415 5.114 1.717 1.962 C39 K4P 36 K4P C38 C26 C 0 1 Y N N -9.658 -16.843 35.750 6.355 2.252 2.229 C38 K4P 37 K4P C36 C27 C 0 1 Y N N -9.386 -15.769 36.588 7.419 2.002 1.376 C36 K4P 38 K4P F37 F1 F 0 1 N N N -9.751 -15.816 37.875 8.634 2.529 1.644 F37 K4P 39 K4P H1 H1 H 0 1 N N N -10.616 -11.083 32.495 4.942 -1.544 -4.169 H1 K4P 40 K4P H2 H2 H 0 1 N N N -8.877 -10.802 32.847 5.244 0.156 -4.603 H2 K4P 41 K4P H3 H3 H 0 1 N N N -9.471 -10.751 31.152 6.273 -0.651 -3.395 H3 K4P 42 K4P H4 H4 H 0 1 N N N -10.060 -13.306 32.233 3.852 0.686 -2.822 H4 K4P 43 K4P H5 H5 H 0 1 N N N -7.026 -18.566 30.042 -0.221 0.231 2.061 H5 K4P 44 K4P H6 H6 H 0 1 N N N -8.831 -18.590 27.726 -4.308 -0.546 2.131 H6 K4P 45 K4P H7 H7 H 0 1 N N N -11.189 -18.441 25.814 -7.052 0.607 1.579 H7 K4P 46 K4P H8 H8 H 0 1 N N N -11.020 -20.035 26.624 -6.160 1.814 2.536 H8 K4P 47 K4P H9 H9 H 0 1 N N N -5.400 -19.126 25.199 -1.939 0.446 -1.297 H9 K4P 48 K4P H10 H10 H 0 1 N N N -11.002 -19.287 22.120 -7.118 4.233 -1.270 H10 K4P 49 K4P H11 H11 H 0 1 N N N -5.083 -20.513 28.932 -3.094 -0.927 3.534 H11 K4P 50 K4P H12 H12 H 0 1 N N N -4.938 -20.793 27.163 -2.882 -2.598 4.108 H12 K4P 51 K4P H13 H13 H 0 1 N N N -3.465 -20.511 28.152 -1.459 -1.610 3.699 H13 K4P 52 K4P H14 H14 H 0 1 N N N -5.609 -16.310 26.138 -2.353 -2.137 -1.523 H14 K4P 53 K4P H15 H15 H 0 1 N N N -5.322 -13.868 25.405 -0.173 -4.366 -1.179 H15 K4P 54 K4P H16 H16 H 0 1 N N N -6.109 -13.291 26.913 -1.916 -4.628 -1.721 H16 K4P 55 K4P H17 H17 H 0 1 N N N -8.280 -14.638 26.295 -1.525 -3.109 -3.715 H17 K4P 56 K4P H18 H18 H 0 1 N N N -7.492 -15.215 24.787 0.218 -2.846 -3.174 H18 K4P 57 K4P H19 H19 H 0 1 N N N -7.103 -13.817 28.640 1.301 -2.030 -2.068 H19 K4P 58 K4P H20 H20 H 0 1 N N N -7.817 -13.741 34.374 5.865 0.065 -0.910 H20 K4P 59 K4P H21 H21 H 0 1 N N N -8.521 -13.816 36.743 8.072 1.029 -0.415 H21 K4P 60 K4P H22 H22 H 0 1 N N N -9.462 -17.643 33.769 4.285 1.913 2.627 H22 K4P 61 K4P H23 H23 H 0 1 N N N -10.170 -17.712 36.135 6.500 2.868 3.105 H23 K4P 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 K4P O18 B17 SING N N 1 K4P CL21 C20 SING N N 2 K4P B17 O16 SING N N 3 K4P B17 C19 SING N N 4 K4P C20 C19 DOUB Y N 5 K4P C20 C22 SING Y N 6 K4P O16 C15 SING N N 7 K4P C19 C14 SING Y N 8 K4P C22 C12 DOUB Y N 9 K4P C14 C15 SING N N 10 K4P C14 C13 DOUB Y N 11 K4P C32 C31 SING N N 12 K4P C32 C30 SING N N 13 K4P C31 C30 SING N N 14 K4P O25 S23 DOUB N N 15 K4P C12 C13 SING Y N 16 K4P C12 N11 SING N N 17 K4P C30 C27 SING N N 18 K4P N11 S23 SING N N 19 K4P N11 C10 SING N N 20 K4P S23 C24 SING N N 21 K4P S23 O26 DOUB N N 22 K4P C27 C10 DOUB Y N 23 K4P C27 C28 SING Y N 24 K4P C10 C9 SING Y N 25 K4P C28 C29 DOUB Y N 26 K4P C9 C8 DOUB Y N 27 K4P C29 C8 SING Y N 28 K4P C29 C5 SING Y N 29 K4P C8 O7 SING Y N 30 K4P O4 C3 DOUB N N 31 K4P C5 C3 SING N N 32 K4P C5 C6 DOUB Y N 33 K4P C3 N2 SING N N 34 K4P O7 C6 SING Y N 35 K4P N2 C1 SING N N 36 K4P C6 C33 SING N N 37 K4P C33 C39 DOUB Y N 38 K4P C33 C34 SING Y N 39 K4P C39 C38 SING Y N 40 K4P C34 C35 DOUB Y N 41 K4P C38 C36 DOUB Y N 42 K4P C35 C36 SING Y N 43 K4P C36 F37 SING N N 44 K4P C1 H1 SING N N 45 K4P C1 H2 SING N N 46 K4P C1 H3 SING N N 47 K4P N2 H4 SING N N 48 K4P C9 H5 SING N N 49 K4P C13 H6 SING N N 50 K4P C15 H7 SING N N 51 K4P C15 H8 SING N N 52 K4P C22 H9 SING N N 53 K4P O18 H10 SING N N 54 K4P C24 H11 SING N N 55 K4P C24 H12 SING N N 56 K4P C24 H13 SING N N 57 K4P C30 H14 SING N N 58 K4P C31 H15 SING N N 59 K4P C31 H16 SING N N 60 K4P C32 H17 SING N N 61 K4P C32 H18 SING N N 62 K4P C28 H19 SING N N 63 K4P C34 H20 SING N N 64 K4P C35 H21 SING N N 65 K4P C39 H22 SING N N 66 K4P C38 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 K4P SMILES ACDLabs 12.01 "CNC(=O)c4c(c1ccc(cc1)F)oc5cc(N(c3cc2COB(c2c(Cl)c3)O)S(C)(=O)=O)c(cc45)C6CC6" K4P InChI InChI 1.03 "InChI=1S/C27H23BClFN2O6S/c1-31-27(33)24-20-11-19(14-3-4-14)22(12-23(20)38-26(24)15-5-7-17(30)8-6-15)32(39(2,35)36)18-9-16-13-37-28(34)25(16)21(29)10-18/h5-12,14,34H,3-4,13H2,1-2H3,(H,31,33)" K4P InChIKey InChI 1.03 ATSKNKMCQXHIRK-UHFFFAOYSA-N K4P SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1c(oc2cc(N(c3cc(Cl)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6" K4P SMILES CACTVS 3.385 "CNC(=O)c1c(oc2cc(N(c3cc(Cl)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6" K4P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B1(c2c(cc(cc2Cl)N(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O" K4P SMILES "OpenEye OEToolkits" 2.0.6 "B1(c2c(cc(cc2Cl)N(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)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 K4P "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide" K4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[(7-chloranyl-1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)-methylsulfonyl-amino]-5-cyclopropyl-2-(4-fluorophenyl)-~{N}-methyl-1-benzofuran-3-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 K4P "Create component" 2018-10-29 RCSB K4P "Initial release" 2019-09-04 RCSB ##