data_KNZ # _chem_comp.id KNZ _chem_comp.name ;(2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-but yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H29 F3 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ONO-2080365 _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 602.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KNZ _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 6RZ8 _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 KNZ C4 C1 C 0 1 N N N 114.194 62.656 -21.953 8.105 0.549 -0.553 C4 KNZ 1 KNZ C14 C2 C 0 1 Y N N 115.635 69.351 -16.910 0.430 -2.743 0.021 C14 KNZ 2 KNZ C5 C3 C 0 1 N N N 114.490 61.525 -20.978 9.034 1.612 0.036 C5 KNZ 3 KNZ C6 C4 C 0 1 N N N 114.796 60.221 -21.696 10.259 1.776 -0.867 C6 KNZ 4 KNZ C11 C5 C 0 1 Y N N 116.995 66.347 -19.900 4.659 -2.903 -0.816 C11 KNZ 5 KNZ C7 C6 C 0 1 N N N 113.677 59.763 -22.613 11.173 2.824 -0.287 C7 KNZ 6 KNZ C8 C7 C 0 1 Y N N 114.935 64.752 -20.863 6.107 -0.637 -0.116 C8 KNZ 7 KNZ C9 C8 C 0 1 Y N N 116.270 64.474 -21.176 6.763 -1.807 -0.490 C9 KNZ 8 KNZ C10 C9 C 0 1 Y N N 117.282 65.273 -20.704 6.040 -2.933 -0.832 C10 KNZ 9 KNZ C12 C10 C 0 1 Y N N 115.684 66.645 -19.569 3.995 -1.738 -0.456 C12 KNZ 10 KNZ C13 C11 C 0 1 N N N 116.239 68.509 -18.007 1.899 -2.804 -0.086 C13 KNZ 11 KNZ N1 N1 N 0 1 N N N 113.910 63.948 -21.303 6.877 0.474 0.249 N1 KNZ 12 KNZ N2 N2 N 0 1 N N N 115.379 67.752 -18.733 2.595 -1.707 -0.444 N2 KNZ 13 KNZ C3 C12 C 0 1 N N N 112.507 64.298 -21.065 6.116 1.725 0.164 C3 KNZ 14 KNZ C1 C13 C 0 1 N N S 112.365 65.759 -20.641 4.791 1.545 0.915 C1 KNZ 15 KNZ C15 C14 C 0 1 Y N N 114.289 69.568 -16.689 -0.296 -3.881 0.392 C15 KNZ 16 KNZ C16 C15 C 0 1 Y N N 113.807 70.348 -15.663 -1.671 -3.816 0.496 C16 KNZ 17 KNZ C17 C16 C 0 1 Y N N 114.731 70.944 -14.808 -2.332 -2.624 0.232 C17 KNZ 18 KNZ C18 C17 C 0 1 N N N 112.974 71.820 -13.410 -4.302 -1.307 0.049 C18 KNZ 19 KNZ C19 C18 C 0 1 N N N 112.898 72.604 -12.127 -5.817 -1.434 0.216 C19 KNZ 20 KNZ C2 C19 C 0 1 N N N 110.965 66.038 -20.098 4.017 2.838 0.903 C2 KNZ 21 KNZ C20 C20 C 0 1 N N N 113.427 74.024 -12.230 -6.478 -0.088 -0.089 C20 KNZ 22 KNZ C21 C21 C 0 1 N N N 113.591 74.705 -10.896 -7.994 -0.214 0.078 C21 KNZ 23 KNZ C22 C22 C 0 1 Y N N 114.850 74.302 -8.856 -9.965 1.103 -0.104 C22 KNZ 24 KNZ C23 C23 C 0 1 Y N N 115.109 73.236 -8.009 -10.684 -0.023 0.269 C23 KNZ 25 KNZ C24 C24 C 0 1 Y N N 115.360 73.447 -6.666 -12.060 0.040 0.378 C24 KNZ 26 KNZ C25 C25 C 0 1 Y N N 115.386 74.718 -6.136 -12.723 1.224 0.116 C25 KNZ 27 KNZ C26 C26 C 0 1 Y N N 115.151 75.778 -6.973 -12.010 2.351 -0.257 C26 KNZ 28 KNZ C27 C27 C 0 1 Y N N 114.891 75.586 -8.319 -10.630 2.293 -0.367 C27 KNZ 29 KNZ C28 C28 C 0 1 Y N N 116.088 70.755 -14.996 -1.615 -1.491 -0.137 C28 KNZ 30 KNZ C29 C29 C 0 1 Y N N 116.529 69.966 -16.038 -0.244 -1.546 -0.243 C29 KNZ 31 KNZ C30 C30 C 0 1 Y N N 114.643 65.845 -20.045 4.720 -0.601 -0.107 C30 KNZ 32 KNZ F1 F1 F 0 1 N N N 115.169 77.043 -6.498 -12.660 3.508 -0.513 F1 KNZ 33 KNZ F2 F2 F 0 1 N N N 114.671 76.655 -9.105 -9.933 3.391 -0.731 F2 KNZ 34 KNZ F3 F3 F 0 1 N N N 113.397 68.989 -17.525 0.348 -5.041 0.647 F3 KNZ 35 KNZ O1 O1 O 0 1 N N N 110.012 65.920 -20.833 2.960 2.905 0.322 O1 KNZ 36 KNZ O2 O2 O 0 1 N N N 110.818 66.361 -18.945 4.503 3.917 1.538 O2 KNZ 37 KNZ O3 O3 O 0 1 N N N 113.901 59.720 -23.839 10.877 3.383 0.742 O3 KNZ 38 KNZ O4 O4 O 0 1 N N N 112.584 59.455 -22.096 12.318 3.137 -0.915 O4 KNZ 39 KNZ O5 O5 O 0 1 N N N 117.454 68.505 -18.158 2.483 -3.845 0.148 O5 KNZ 40 KNZ O6 O6 O 0 1 N N N 114.360 71.735 -13.755 -3.684 -2.564 0.335 O6 KNZ 41 KNZ O7 O7 O 0 1 N N N 113.355 66.159 -19.696 4.041 0.526 0.246 O7 KNZ 42 KNZ O8 O8 O 0 1 N N N 114.619 74.010 -10.177 -8.611 1.043 -0.207 O8 KNZ 43 KNZ H1 H1 H 0 1 N N N 113.319 62.373 -22.556 7.853 0.814 -1.580 H1 KNZ 44 KNZ H2 H2 H 0 1 N N N 115.067 62.784 -22.610 8.607 -0.419 -0.541 H2 KNZ 45 KNZ H3 H3 H 0 1 N N N 115.358 61.804 -20.363 8.503 2.562 0.103 H3 KNZ 46 KNZ H4 H4 H 0 1 N N N 113.614 61.376 -20.330 9.355 1.304 1.031 H4 KNZ 47 KNZ H5 H5 H 0 1 N N N 114.971 59.440 -20.942 10.790 0.827 -0.934 H5 KNZ 48 KNZ H6 H6 H 0 1 N N N 115.706 60.359 -22.298 9.938 2.085 -1.862 H6 KNZ 49 KNZ H7 H7 H 0 1 N N N 117.797 66.964 -19.523 4.096 -3.784 -1.086 H7 KNZ 50 KNZ H8 H8 H 0 1 N N N 116.507 63.622 -21.796 7.842 -1.838 -0.502 H8 KNZ 51 KNZ H9 H9 H 0 1 N N N 118.307 65.055 -20.966 6.556 -3.839 -1.113 H9 KNZ 52 KNZ H10 H10 H 0 1 N N N 114.413 68.004 -18.672 2.126 -0.895 -0.693 H10 KNZ 53 KNZ H11 H11 H 0 1 N N N 111.935 64.136 -21.991 6.688 2.533 0.620 H11 KNZ 54 KNZ H12 H12 H 0 1 N N N 112.107 63.653 -20.269 5.915 1.961 -0.881 H12 KNZ 55 KNZ H13 H13 H 0 1 N N N 112.486 66.370 -21.547 4.988 1.243 1.944 H13 KNZ 56 KNZ H14 H14 H 0 1 N N N 112.746 70.493 -15.525 -2.233 -4.693 0.782 H14 KNZ 57 KNZ H15 H15 H 0 1 N N N 112.416 72.337 -14.205 -4.072 -1.014 -0.975 H15 KNZ 58 KNZ H16 H16 H 0 1 N N N 112.556 70.813 -13.265 -3.922 -0.552 0.737 H16 KNZ 59 KNZ H17 H17 H 0 1 N N N 111.845 72.651 -11.814 -6.197 -2.189 -0.472 H17 KNZ 60 KNZ H18 H18 H 0 1 N N N 113.485 72.072 -11.363 -6.047 -1.727 1.241 H18 KNZ 61 KNZ H19 H19 H 0 1 N N N 114.407 73.995 -12.728 -6.098 0.668 0.599 H19 KNZ 62 KNZ H20 H20 H 0 1 N N N 112.724 74.614 -12.837 -6.249 0.206 -1.113 H20 KNZ 63 KNZ H21 H21 H 0 1 N N N 113.882 75.755 -11.044 -8.373 -0.970 -0.610 H21 KNZ 64 KNZ H22 H22 H 0 1 N N N 112.646 74.662 -10.334 -8.223 -0.508 1.102 H22 KNZ 65 KNZ H23 H23 H 0 1 N N N 115.115 72.230 -8.402 -10.168 -0.950 0.473 H23 KNZ 66 KNZ H24 H24 H 0 1 N N N 115.539 72.600 -6.021 -12.618 -0.838 0.669 H24 KNZ 67 KNZ H25 H25 H 0 1 N N N 115.587 74.876 -5.087 -13.798 1.271 0.202 H25 KNZ 68 KNZ H26 H26 H 0 1 N N N 116.799 71.223 -14.331 -2.134 -0.567 -0.341 H26 KNZ 69 KNZ H27 H27 H 0 1 N N N 117.590 69.822 -16.180 0.312 -0.665 -0.529 H27 KNZ 70 KNZ H28 H28 H 0 1 N N N 109.893 66.487 -18.766 3.971 4.723 1.503 H28 KNZ 71 KNZ H29 H29 H 0 1 N N N 111.975 59.192 -22.776 12.872 3.815 -0.505 H29 KNZ 72 # # 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 KNZ O3 C7 DOUB N N 1 KNZ C7 O4 SING N N 2 KNZ C7 C6 SING N N 3 KNZ C4 N1 SING N N 4 KNZ C4 C5 SING N N 5 KNZ C6 C5 SING N N 6 KNZ N1 C3 SING N N 7 KNZ N1 C8 SING N N 8 KNZ C9 C8 DOUB Y N 9 KNZ C9 C10 SING Y N 10 KNZ C3 C1 SING N N 11 KNZ C8 C30 SING Y N 12 KNZ O1 C2 DOUB N N 13 KNZ C10 C11 DOUB Y N 14 KNZ C1 C2 SING N N 15 KNZ C1 O7 SING N N 16 KNZ C2 O2 SING N N 17 KNZ C30 O7 SING N N 18 KNZ C30 C12 DOUB Y N 19 KNZ C11 C12 SING Y N 20 KNZ C12 N2 SING N N 21 KNZ N2 C13 SING N N 22 KNZ O5 C13 DOUB N N 23 KNZ C13 C14 SING N N 24 KNZ F3 C15 SING N N 25 KNZ C14 C15 DOUB Y N 26 KNZ C14 C29 SING Y N 27 KNZ C15 C16 SING Y N 28 KNZ C29 C28 DOUB Y N 29 KNZ C16 C17 DOUB Y N 30 KNZ C28 C17 SING Y N 31 KNZ C17 O6 SING N N 32 KNZ O6 C18 SING N N 33 KNZ C18 C19 SING N N 34 KNZ C20 C19 SING N N 35 KNZ C20 C21 SING N N 36 KNZ C21 O8 SING N N 37 KNZ O8 C22 SING N N 38 KNZ F2 C27 SING N N 39 KNZ C22 C27 DOUB Y N 40 KNZ C22 C23 SING Y N 41 KNZ C27 C26 SING Y N 42 KNZ C23 C24 DOUB Y N 43 KNZ C26 F1 SING N N 44 KNZ C26 C25 DOUB Y N 45 KNZ C24 C25 SING Y N 46 KNZ C4 H1 SING N N 47 KNZ C4 H2 SING N N 48 KNZ C5 H3 SING N N 49 KNZ C5 H4 SING N N 50 KNZ C6 H5 SING N N 51 KNZ C6 H6 SING N N 52 KNZ C11 H7 SING N N 53 KNZ C9 H8 SING N N 54 KNZ C10 H9 SING N N 55 KNZ N2 H10 SING N N 56 KNZ C3 H11 SING N N 57 KNZ C3 H12 SING N N 58 KNZ C1 H13 SING N N 59 KNZ C16 H14 SING N N 60 KNZ C18 H15 SING N N 61 KNZ C18 H16 SING N N 62 KNZ C19 H17 SING N N 63 KNZ C19 H18 SING N N 64 KNZ C20 H19 SING N N 65 KNZ C20 H20 SING N N 66 KNZ C21 H21 SING N N 67 KNZ C21 H22 SING N N 68 KNZ C23 H23 SING N N 69 KNZ C24 H24 SING N N 70 KNZ C25 H25 SING N N 71 KNZ C28 H26 SING N N 72 KNZ C29 H27 SING N N 73 KNZ O2 H28 SING N N 74 KNZ O4 H29 SING N N 75 # # 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 KNZ InChI InChI 1.03 "InChI=1S/C30H29F3N2O8/c31-20-6-3-9-24(27(20)33)42-15-2-1-14-41-18-11-12-19(21(32)16-18)29(38)34-22-7-4-8-23-28(22)43-25(30(39)40)17-35(23)13-5-10-26(36)37/h3-4,6-9,11-12,16,25H,1-2,5,10,13-15,17H2,(H,34,38)(H,36,37)(H,39,40)/t25-/m0/s1" KNZ InChIKey InChI 1.03 FRDYFKGGRISGHW-VWLOTQADSA-N KNZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc(F)c4F)cc3F)cccc12)C(O)=O" KNZ SMILES CACTVS 3.385 "OC(=O)CCCN1C[CH](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc(F)c4F)cc3F)cccc12)C(O)=O" KNZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1)N(C[C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3F)OCCCCOc4cccc(c4F)F" KNZ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1)N(CC(O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3F)OCCCCOc4cccc(c4F)F" # _pdbx_chem_comp_identifier.comp_id KNZ _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-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-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 KNZ "Create component" 2019-06-13 EBI KNZ "Initial release" 2019-12-11 RCSB KNZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KNZ _pdbx_chem_comp_synonyms.name ONO-2080365 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##