data_KO5 # _chem_comp.id KO5 _chem_comp.name ;(2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dih ydro-1,4-benzoxazine-2-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H33 F N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ONO-2770372 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-13 _chem_comp.pdbx_modified_date 2020-06-17 _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 564.601 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KO5 _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 6RZ9 _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 KO5 C4 C1 C 0 1 N N N -18.624 18.786 -19.852 7.862 -0.892 -0.152 C4 KO5 1 KO5 C14 C2 C 0 1 Y N N -25.430 13.661 -19.908 -0.510 -0.707 -0.326 C14 KO5 2 KO5 C5 C3 C 0 1 N N N -17.629 17.946 -19.064 9.101 -0.193 0.409 C5 KO5 3 KO5 C6 C4 C 0 1 N N N -16.487 18.774 -18.497 10.357 -0.942 -0.042 C6 KO5 4 KO5 C11 C5 C 0 1 Y N N -22.893 16.775 -17.984 3.322 -2.686 -0.261 C11 KO5 5 KO5 C7 C6 C 0 1 N N N -15.641 19.455 -19.557 11.578 -0.253 0.511 C7 KO5 6 KO5 C8 C7 C 0 1 Y N N -20.799 17.626 -19.602 5.522 -1.038 0.152 C8 KO5 7 KO5 C9 C8 C 0 1 Y N N -20.915 18.064 -18.279 5.655 -2.423 0.214 C9 KO5 8 KO5 C10 C9 C 0 1 Y N N -21.956 17.643 -17.488 4.561 -3.239 0.002 C10 KO5 9 KO5 C12 C10 C 0 1 Y N N -22.798 16.311 -19.283 3.178 -1.307 -0.320 C12 KO5 10 KO5 C13 C11 C 0 1 N N N -24.789 14.790 -19.170 0.806 -1.344 -0.125 C13 KO5 11 KO5 N1 N1 N 0 1 N N N -19.753 18.017 -20.404 6.653 -0.247 0.379 N1 KO5 12 KO5 N2 N2 N 0 1 N N N -23.759 15.406 -19.803 1.922 -0.746 -0.586 N2 KO5 13 KO5 C3 C12 C 0 1 N N N -19.687 17.623 -21.814 6.499 1.108 -0.163 C3 KO5 14 KO5 C1 C13 C 0 1 N N S -21.053 17.151 -22.307 5.167 1.682 0.328 C1 KO5 15 KO5 C15 C14 C 0 1 Y N N -25.018 13.282 -21.181 -0.601 0.514 -1.000 C15 KO5 16 KO5 C16 C15 C 0 1 Y N N -25.621 12.226 -21.836 -1.831 1.103 -1.191 C16 KO5 17 KO5 C17 C16 C 0 1 Y N N -26.653 11.532 -21.222 -2.981 0.484 -0.715 C17 KO5 18 KO5 C18 C17 C 0 1 N N N -26.742 10.046 -23.114 -5.332 0.379 -0.389 C18 KO5 19 KO5 C19 C18 C 0 1 N N N -27.663 8.974 -23.634 -6.596 1.184 -0.696 C19 KO5 20 KO5 C2 C19 C 0 1 N N N -20.983 16.502 -23.686 5.012 3.100 -0.159 C2 KO5 21 KO5 C20 C20 C 0 1 N N N -27.923 7.889 -22.611 -7.818 0.446 -0.144 C20 KO5 22 KO5 C21 C21 C 0 1 N N N -29.003 6.893 -22.998 -9.082 1.251 -0.451 C21 KO5 23 KO5 C22 C22 C 0 1 Y N N -29.504 6.093 -21.810 -10.285 0.524 0.092 C22 KO5 24 KO5 C23 C23 C 0 1 Y N N -28.895 4.889 -21.467 -11.016 -0.312 -0.729 C23 KO5 25 KO5 C24 C24 C 0 1 Y N N -29.359 4.193 -20.380 -12.121 -0.980 -0.229 C24 KO5 26 KO5 C25 C25 C 0 1 Y N N -30.392 4.636 -19.601 -12.493 -0.809 1.093 C25 KO5 27 KO5 C26 C26 C 0 1 Y N N -30.995 5.834 -19.937 -11.760 0.029 1.913 C26 KO5 28 KO5 C27 C27 C 0 1 Y N N -30.568 6.572 -21.029 -10.654 0.691 1.415 C27 KO5 29 KO5 C28 C28 C 0 1 Y N N -27.073 11.897 -19.952 -2.895 -0.730 -0.044 C28 KO5 30 KO5 C29 C29 C 0 1 Y N N -26.462 12.952 -19.305 -1.669 -1.325 0.151 C29 KO5 31 KO5 C30 C30 C 0 1 Y N N -21.748 16.733 -20.101 4.280 -0.480 -0.115 C30 KO5 32 KO5 C31 C31 C 0 1 N N N -31.259 7.876 -21.351 -9.852 1.598 2.311 C31 KO5 33 KO5 F1 F1 F 0 1 N N N -28.762 3.015 -20.058 -12.837 -1.798 -1.032 F1 KO5 34 KO5 O1 O1 O 0 1 N N N -20.967 17.199 -24.672 4.131 3.379 -0.938 O1 KO5 35 KO5 O2 O2 O 0 1 N N N -20.937 15.299 -23.781 5.853 4.053 0.273 O2 KO5 36 KO5 O3 O3 O 0 1 N N N -15.541 20.697 -19.525 12.801 -0.738 0.243 O3 KO5 37 KO5 O4 O4 O 0 1 N N N -15.088 18.739 -20.415 11.457 0.735 1.195 O4 KO5 38 KO5 O5 O5 O 0 1 N N N -25.173 15.080 -18.043 0.882 -2.409 0.457 O5 KO5 39 KO5 O6 O6 O 0 1 N N N -27.266 10.485 -21.856 -4.192 1.068 -0.904 O6 KO5 40 KO5 O7 O7 O 0 1 N N N -21.682 16.264 -21.386 4.110 0.869 -0.195 O7 KO5 41 KO5 H1 H1 H 0 1 N N N -18.089 19.263 -20.687 7.864 -0.820 -1.239 H1 KO5 42 KO5 H2 H2 H 0 1 N N N -19.027 19.561 -19.184 7.872 -1.942 0.143 H2 KO5 43 KO5 H3 H3 H 0 1 N N N -18.159 17.460 -18.232 9.138 0.832 0.041 H3 KO5 44 KO5 H4 H4 H 0 1 N N N -17.210 17.178 -19.731 9.054 -0.187 1.498 H4 KO5 45 KO5 H5 H5 H 0 1 N N N -15.837 18.111 -17.907 10.321 -1.967 0.327 H5 KO5 46 KO5 H6 H6 H 0 1 N N N -16.912 19.549 -17.842 10.405 -0.949 -1.131 H6 KO5 47 KO5 H7 H7 H 0 1 N N N -23.710 16.451 -17.357 2.468 -3.326 -0.425 H7 KO5 48 KO5 H8 H8 H 0 1 N N N -20.177 18.741 -17.874 6.618 -2.861 0.428 H8 KO5 49 KO5 H9 H9 H 0 1 N N N -22.036 17.998 -16.471 4.675 -4.312 0.042 H9 KO5 50 KO5 H10 H10 H 0 1 N N N -23.664 15.191 -20.775 1.856 0.072 -1.102 H10 KO5 51 KO5 H11 H11 H 0 1 N N N -18.960 16.805 -21.927 7.318 1.737 0.185 H11 KO5 52 KO5 H12 H12 H 0 1 N N N -19.364 18.486 -22.415 6.505 1.068 -1.253 H12 KO5 53 KO5 H13 H13 H 0 1 N N N -21.684 18.046 -22.406 5.135 1.660 1.417 H13 KO5 54 KO5 H14 H14 H 0 1 N N N -24.216 13.820 -21.664 0.292 0.995 -1.370 H14 KO5 55 KO5 H15 H15 H 0 1 N N N -25.290 11.941 -22.824 -1.902 2.046 -1.712 H15 KO5 56 KO5 H16 H16 H 0 1 N N N -25.729 9.639 -22.978 -5.229 0.262 0.690 H16 KO5 57 KO5 H17 H17 H 0 1 N N N -26.707 10.888 -23.821 -5.405 -0.603 -0.855 H17 KO5 58 KO5 H18 H18 H 0 1 N N N -28.622 9.436 -23.910 -6.524 2.167 -0.229 H18 KO5 59 KO5 H19 H19 H 0 1 N N N -27.206 8.518 -24.524 -6.700 1.301 -1.775 H19 KO5 60 KO5 H20 H20 H 0 1 N N N -26.986 7.334 -22.455 -7.890 -0.536 -0.611 H20 KO5 61 KO5 H21 H21 H 0 1 N N N -28.224 8.372 -21.670 -7.715 0.329 0.935 H21 KO5 62 KO5 H22 H22 H 0 1 N N N -29.849 7.442 -23.436 -9.010 2.234 0.015 H22 KO5 63 KO5 H23 H23 H 0 1 N N N -28.591 6.197 -23.744 -9.185 1.368 -1.530 H23 KO5 64 KO5 H24 H24 H 0 1 N N N -28.069 4.508 -22.049 -10.725 -0.445 -1.761 H24 KO5 65 KO5 H25 H25 H 0 1 N N N -30.727 4.066 -18.747 -13.355 -1.329 1.484 H25 KO5 66 KO5 H26 H26 H 0 1 N N N -31.814 6.201 -19.337 -12.050 0.163 2.945 H26 KO5 67 KO5 H27 H27 H 0 1 N N N -27.875 11.358 -19.471 -3.791 -1.207 0.325 H27 KO5 68 KO5 H28 H28 H 0 1 N N N -26.791 13.231 -18.315 -1.603 -2.271 0.669 H28 KO5 69 KO5 H29 H29 H 0 1 N N N -32.100 7.687 -22.035 -10.257 2.609 2.261 H29 KO5 70 KO5 H30 H30 H 0 1 N N N -31.636 8.330 -20.423 -9.906 1.236 3.338 H30 KO5 71 KO5 H31 H31 H 0 1 N N N -30.544 8.561 -21.830 -8.812 1.607 1.984 H31 KO5 72 KO5 H32 H32 H 0 1 N N N -20.891 15.055 -24.698 5.714 4.948 -0.067 H32 KO5 73 KO5 H33 H33 H 0 1 N N N -14.991 20.989 -20.242 13.554 -0.262 0.619 H33 KO5 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 KO5 O1 C2 DOUB N N 1 KO5 O2 C2 SING N N 2 KO5 C2 C1 SING N N 3 KO5 C19 C18 SING N N 4 KO5 C19 C20 SING N N 5 KO5 C18 O6 SING N N 6 KO5 C21 C20 SING N N 7 KO5 C21 C22 SING N N 8 KO5 C1 C3 SING N N 9 KO5 C1 O7 SING N N 10 KO5 O6 C17 SING N N 11 KO5 C16 C17 DOUB Y N 12 KO5 C16 C15 SING Y N 13 KO5 C3 N1 SING N N 14 KO5 C22 C23 DOUB Y N 15 KO5 C22 C27 SING Y N 16 KO5 C23 C24 SING Y N 17 KO5 O7 C30 SING N N 18 KO5 C31 C27 SING N N 19 KO5 C17 C28 SING Y N 20 KO5 C15 C14 DOUB Y N 21 KO5 C27 C26 DOUB Y N 22 KO5 O4 C7 DOUB N N 23 KO5 N1 C4 SING N N 24 KO5 N1 C8 SING N N 25 KO5 C24 F1 SING N N 26 KO5 C24 C25 DOUB Y N 27 KO5 C30 C8 DOUB Y N 28 KO5 C30 C12 SING Y N 29 KO5 C28 C29 DOUB Y N 30 KO5 C26 C25 SING Y N 31 KO5 C14 C29 SING Y N 32 KO5 C14 C13 SING N N 33 KO5 C4 C5 SING N N 34 KO5 N2 C12 SING N N 35 KO5 N2 C13 SING N N 36 KO5 C8 C9 SING Y N 37 KO5 C7 O3 SING N N 38 KO5 C7 C6 SING N N 39 KO5 C12 C11 DOUB Y N 40 KO5 C13 O5 DOUB N N 41 KO5 C5 C6 SING N N 42 KO5 C9 C10 DOUB Y N 43 KO5 C11 C10 SING Y N 44 KO5 C4 H1 SING N N 45 KO5 C4 H2 SING N N 46 KO5 C5 H3 SING N N 47 KO5 C5 H4 SING N N 48 KO5 C6 H5 SING N N 49 KO5 C6 H6 SING N N 50 KO5 C11 H7 SING N N 51 KO5 C9 H8 SING N N 52 KO5 C10 H9 SING N N 53 KO5 N2 H10 SING N N 54 KO5 C3 H11 SING N N 55 KO5 C3 H12 SING N N 56 KO5 C1 H13 SING N N 57 KO5 C15 H14 SING N N 58 KO5 C16 H15 SING N N 59 KO5 C18 H16 SING N N 60 KO5 C18 H17 SING N N 61 KO5 C19 H18 SING N N 62 KO5 C19 H19 SING N N 63 KO5 C20 H20 SING N N 64 KO5 C20 H21 SING N N 65 KO5 C21 H22 SING N N 66 KO5 C21 H23 SING N N 67 KO5 C23 H24 SING N N 68 KO5 C25 H25 SING N N 69 KO5 C26 H26 SING N N 70 KO5 C28 H27 SING N N 71 KO5 C29 H28 SING N N 72 KO5 C31 H29 SING N N 73 KO5 C31 H30 SING N N 74 KO5 C31 H31 SING N N 75 KO5 O2 H32 SING N N 76 KO5 O3 H33 SING N N 77 # # 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 KO5 InChI InChI 1.03 "InChI=1S/C31H33FN2O7/c1-20-10-13-23(32)18-22(20)6-2-3-17-40-24-14-11-21(12-15-24)30(37)33-25-7-4-8-26-29(25)41-27(31(38)39)19-34(26)16-5-9-28(35)36/h4,7-8,10-15,18,27H,2-3,5-6,9,16-17,19H2,1H3,(H,33,37)(H,35,36)(H,38,39)/t27-/m0/s1" KO5 InChIKey InChI 1.03 AXUGAYNPVSAVSA-MHZLTWQESA-N KO5 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(F)cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4N(CCCC(O)=O)C[C@H](Oc34)C(O)=O" KO5 SMILES CACTVS 3.385 "Cc1ccc(F)cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4N(CCCC(O)=O)C[CH](Oc34)C(O)=O" KO5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3O[C@@H](CN4CCCC(=O)O)C(=O)O)F" KO5 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3OC(CN4CCCC(=O)O)C(=O)O)F" # _pdbx_chem_comp_identifier.comp_id KO5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic 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 KO5 "Create component" 2019-06-13 EBI KO5 "Initial release" 2019-12-11 RCSB KO5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KO5 _pdbx_chem_comp_synonyms.name ONO-2770372 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##