data_KJK # _chem_comp.id KJK _chem_comp.name "(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H28 B N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-24 _chem_comp.pdbx_modified_date 2019-09-06 _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 389.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJK _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 6RTN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KJK B07 B1 B 0 1 N N N 19.558 -14.718 0.659 2.373 0.318 -0.887 B07 KJK 1 KJK C10 C1 C 0 1 Y N N 21.668 -13.959 1.572 4.504 0.130 0.068 C10 KJK 2 KJK C11 C2 C 0 1 Y N N 22.578 -12.931 1.445 5.770 0.695 0.325 C11 KJK 3 KJK C12 C3 C 0 1 N N N 22.074 -11.558 0.981 6.012 2.119 0.032 C12 KJK 4 KJK C15 C4 C 0 1 Y N N 23.933 -13.166 1.733 6.794 -0.089 0.856 C15 KJK 5 KJK C16 C5 C 0 1 Y N N 24.354 -14.444 2.157 6.561 -1.419 1.129 C16 KJK 6 KJK C17 C6 C 0 1 Y N N 23.424 -15.483 2.295 5.320 -1.972 0.872 C17 KJK 7 KJK C18 C7 C 0 1 Y N N 22.091 -15.238 2.013 4.291 -1.207 0.338 C18 KJK 8 KJK C19 C8 C 0 1 N N N 20.990 -16.338 2.126 2.981 -1.907 0.076 C19 KJK 9 KJK C20 C9 C 0 1 N N R 20.068 -16.199 0.935 1.841 -0.889 -0.016 C20 KJK 10 KJK C22 C10 C 0 1 N N N 21.271 -18.075 -0.394 -0.559 -1.275 -0.177 C22 KJK 11 KJK C23 C11 C 0 1 N N N 22.124 -18.521 -1.615 -1.756 -1.903 -0.844 C23 KJK 12 KJK C24 C12 C 0 1 N N N 23.588 -18.724 -1.222 -3.028 -1.492 -0.099 C24 KJK 13 KJK C25 C13 C 0 1 N N N 24.197 -17.349 -0.831 -4.229 -2.226 -0.698 C25 KJK 14 KJK C26 C14 C 0 1 N N N 25.681 -17.476 -0.474 -5.501 -1.816 0.047 C26 KJK 15 KJK C27 C15 C 0 1 N N N 26.500 -18.118 -1.605 -5.707 -0.306 -0.089 C27 KJK 16 KJK C29 C16 C 0 1 N N N 28.656 -17.213 -0.825 -7.488 1.327 0.069 C29 KJK 17 KJK C30 C17 C 0 1 N N N 29.972 -17.585 -0.158 -8.756 1.705 0.838 C30 KJK 18 KJK C32 C18 C 0 1 N N N 25.876 -19.423 -2.172 -4.506 0.428 0.510 C32 KJK 19 KJK C33 C19 C 0 1 N N N 24.345 -19.378 -2.378 -3.234 0.018 -0.235 C33 KJK 20 KJK N21 N1 N 0 1 N N N 20.872 -16.648 -0.242 0.677 -1.499 -0.664 N21 KJK 21 KJK N28 N2 N 0 1 N N N 27.839 -18.454 -1.090 -6.928 0.088 0.626 N28 KJK 22 KJK N31 N3 N 0 1 N N N 30.031 -17.053 1.192 -9.315 2.944 0.281 N31 KJK 23 KJK O08 O1 O 0 1 N N N 19.605 -14.506 -0.696 1.706 0.739 -2.067 O08 KJK 24 KJK O09 O2 O 0 1 N N N 20.246 -13.719 1.276 3.553 0.964 -0.422 O09 KJK 25 KJK O13 O3 O 0 1 N N N 22.104 -11.251 -0.243 5.121 2.804 -0.431 O13 KJK 26 KJK O14 O4 O 0 1 N N N 21.616 -10.733 1.803 7.221 2.661 0.276 O14 KJK 27 KJK O34 O5 O 0 1 N N N 20.938 -18.878 0.423 -0.709 -0.570 0.798 O34 KJK 28 KJK H1 H1 H 0 1 N N N 24.653 -12.368 1.630 7.763 0.344 1.052 H1 KJK 29 KJK H2 H2 H 0 1 N N N 25.396 -14.622 2.376 7.348 -2.031 1.544 H2 KJK 30 KJK H3 H3 H 0 1 N N N 23.743 -16.463 2.617 5.148 -3.016 1.089 H3 KJK 31 KJK H4 H4 H 0 1 N N N 20.420 -16.202 3.057 3.048 -2.459 -0.861 H4 KJK 32 KJK H5 H5 H 0 1 N N N 21.456 -17.334 2.123 2.775 -2.602 0.891 H5 KJK 33 KJK H6 H6 H 0 1 N N N 19.194 -16.854 1.064 1.573 -0.539 0.981 H6 KJK 34 KJK H7 H7 H 0 1 N N N 22.066 -17.748 -2.395 -1.816 -1.563 -1.878 H7 KJK 35 KJK H8 H8 H 0 1 N N N 21.723 -19.468 -2.006 -1.657 -2.988 -0.822 H8 KJK 36 KJK H9 H9 H 0 1 N N N 23.632 -19.388 -0.346 -2.932 -1.752 0.955 H9 KJK 37 KJK H10 H10 H 0 1 N N N 24.091 -16.656 -1.679 -4.326 -1.966 -1.752 H10 KJK 38 KJK H11 H11 H 0 1 N N N 23.653 -16.951 0.038 -4.083 -3.302 -0.601 H11 KJK 39 KJK H12 H12 H 0 1 N N N 25.776 -18.098 0.428 -6.357 -2.339 -0.380 H12 KJK 40 KJK H13 H13 H 0 1 N N N 26.083 -16.472 -0.272 -5.405 -2.076 1.101 H13 KJK 41 KJK H14 H14 H 0 1 N N N 26.594 -17.392 -2.426 -5.803 -0.046 -1.143 H14 KJK 42 KJK H15 H15 H 0 1 N N N 28.862 -16.703 -1.778 -7.732 1.175 -0.982 H15 KJK 43 KJK H16 H16 H 0 1 N N N 28.091 -16.540 -0.164 -6.756 2.129 0.160 H16 KJK 44 KJK H17 H17 H 0 1 N N N 30.060 -18.681 -0.119 -9.488 0.902 0.748 H17 KJK 45 KJK H18 H18 H 0 1 N N N 30.805 -17.171 -0.746 -8.511 1.857 1.889 H18 KJK 46 KJK H19 H19 H 0 1 N N N 26.102 -20.242 -1.473 -4.653 1.504 0.413 H19 KJK 47 KJK H20 H20 H 0 1 N N N 26.345 -19.631 -3.145 -4.410 0.168 1.564 H20 KJK 48 KJK H21 H21 H 0 1 N N N 24.135 -18.810 -3.296 -2.378 0.541 0.192 H21 KJK 49 KJK H22 H22 H 0 1 N N N 23.980 -20.409 -2.493 -3.330 0.278 -1.289 H22 KJK 50 KJK H23 H23 H 0 1 N N N 21.146 -15.982 -0.936 0.797 -2.063 -1.444 H23 KJK 51 KJK H24 H24 H 0 1 N N N 27.740 -18.966 -0.237 -7.611 -0.655 0.613 H24 KJK 52 KJK H26 H26 H 0 1 N N N 30.902 -17.307 1.613 -9.490 2.849 -0.708 H26 KJK 53 KJK H27 H27 H 0 1 N N N 29.954 -16.056 1.161 -10.154 3.214 0.772 H27 KJK 54 KJK H29 H29 H 0 1 N N N 20.103 -13.718 -0.877 2.128 1.487 -2.512 H29 KJK 55 KJK H30 H30 H 0 1 N N N 21.342 -9.947 1.345 7.332 3.599 0.068 H30 KJK 56 # # 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 KJK C33 C32 SING N N 1 KJK C33 C24 SING N N 2 KJK C32 C27 SING N N 3 KJK C23 C24 SING N N 4 KJK C23 C22 SING N N 5 KJK C27 N28 SING N N 6 KJK C27 C26 SING N N 7 KJK C24 C25 SING N N 8 KJK N28 C29 SING N N 9 KJK C25 C26 SING N N 10 KJK C29 C30 SING N N 11 KJK O08 B07 SING N N 12 KJK C22 N21 SING N N 13 KJK C22 O34 DOUB N N 14 KJK O13 C12 DOUB N N 15 KJK N21 C20 SING N N 16 KJK C30 N31 SING N N 17 KJK B07 C20 SING N N 18 KJK B07 O09 SING N N 19 KJK C20 C19 SING N N 20 KJK C12 C11 SING N N 21 KJK C12 O14 SING N N 22 KJK O09 C10 SING N N 23 KJK C11 C10 DOUB Y N 24 KJK C11 C15 SING Y N 25 KJK C10 C18 SING Y N 26 KJK C15 C16 DOUB Y N 27 KJK C18 C19 SING N N 28 KJK C18 C17 DOUB Y N 29 KJK C16 C17 SING Y N 30 KJK C15 H1 SING N N 31 KJK C16 H2 SING N N 32 KJK C17 H3 SING N N 33 KJK C19 H4 SING N N 34 KJK C19 H5 SING N N 35 KJK C20 H6 SING N N 36 KJK C23 H7 SING N N 37 KJK C23 H8 SING N N 38 KJK C24 H9 SING N N 39 KJK C25 H10 SING N N 40 KJK C25 H11 SING N N 41 KJK C26 H12 SING N N 42 KJK C26 H13 SING N N 43 KJK C27 H14 SING N N 44 KJK C29 H15 SING N N 45 KJK C29 H16 SING N N 46 KJK C30 H17 SING N N 47 KJK C30 H18 SING N N 48 KJK C32 H19 SING N N 49 KJK C32 H20 SING N N 50 KJK C33 H21 SING N N 51 KJK C33 H22 SING N N 52 KJK N21 H23 SING N N 53 KJK N28 H24 SING N N 54 KJK N31 H26 SING N N 55 KJK N31 H27 SING N N 56 KJK O08 H29 SING N N 57 KJK O14 H30 SING N N 58 # # 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 KJK InChI InChI 1.03 "InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14-,16-/m0/s1" KJK InChIKey InChI 1.03 PFZUWUXKQPRWAL-NOLJZWGESA-N KJK SMILES_CANONICAL CACTVS 3.385 "NCCN[C@@H]1CC[C@H](CC1)CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3OB2O" KJK SMILES CACTVS 3.385 "NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O" KJK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O" KJK SMILES "OpenEye OEToolkits" 2.0.7 "B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O" # _pdbx_chem_comp_identifier.comp_id KJK _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 "(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-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 KJK "Create component" 2019-05-24 PDBE KJK "Initial release" 2019-09-11 RCSB ##