data_KKH # _chem_comp.id KKH _chem_comp.name "1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 B N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-03 _chem_comp.pdbx_modified_date 2019-08-23 _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 285.083 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KKH _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 6RVF _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 KKH C5 C1 C 0 1 Y N N -6.423 4.580 15.455 3.016 2.138 -0.674 C5 KKH 1 KKH C4 C2 C 0 1 Y N N -5.264 5.150 14.934 1.701 2.463 -0.401 C4 KKH 2 KKH C3 C3 C 0 1 Y N N -4.093 4.415 14.929 0.846 1.507 0.134 C3 KKH 3 KKH C2 C4 C 0 1 Y N N -4.084 3.116 15.440 1.316 0.225 0.394 C2 KKH 4 KKH C1 C5 C 0 1 Y N N -5.241 2.513 15.966 2.626 -0.091 0.120 C1 KKH 5 KKH C6 C6 C 0 1 Y N N -6.409 3.304 15.959 3.478 0.866 -0.416 C6 KKH 6 KKH C7 C7 C 0 1 N N N -7.528 2.496 16.549 4.816 0.189 -0.598 C7 KKH 7 KKH O1 O1 O 0 1 N N N -7.063 1.158 16.508 4.793 -0.989 0.227 O1 KKH 8 KKH O3 O2 O 0 1 N N N -5.240 0.946 18.036 3.206 -2.256 -0.742 O3 KKH 9 KKH C11 C8 C 0 1 Y N N 0.868 9.391 12.874 -5.931 -0.574 0.577 C11 KKH 10 KKH C10 C9 C 0 1 Y N N 0.163 8.188 12.881 -4.932 0.335 0.866 C10 KKH 11 KKH C12 C10 C 0 1 Y N N 0.696 10.300 13.897 -5.767 -1.477 -0.456 C12 KKH 12 KKH C13 C11 C 0 1 Y N N -0.178 10.022 14.925 -4.604 -1.474 -1.204 C13 KKH 13 KKH C14 C12 C 0 1 Y N N -0.886 8.824 14.941 -3.601 -0.568 -0.920 C14 KKH 14 KKH C9 C13 C 0 1 Y N N -0.703 7.906 13.911 -3.762 0.341 0.117 C9 KKH 15 KKH O4 O3 O 0 1 N N N -3.304 7.206 15.006 -1.168 -0.218 -0.090 O4 KKH 16 KKH N1 N1 N 0 1 N N N -2.896 5.014 14.457 -0.486 1.835 0.410 N1 KKH 17 KKH N2 N2 N 0 1 N N N -1.345 6.626 13.988 -2.749 1.261 0.407 N2 KKH 18 KKH C8 C14 C 0 1 N N N -2.561 6.346 14.520 -1.457 0.918 0.231 C8 KKH 19 KKH B1 B1 B 0 1 N N N -5.592 1.089 16.620 3.475 -1.389 0.280 B1 KKH 20 KKH O2 O4 O 0 1 N N N -5.146 -0.115 15.888 3.209 -1.979 1.485 O2 KKH 21 KKH H1 H1 H 0 1 N N N -7.342 5.148 15.462 3.680 2.879 -1.094 H1 KKH 22 KKH H2 H2 H 0 1 N N N -5.280 6.155 14.538 1.337 3.459 -0.603 H2 KKH 23 KKH H3 H3 H 0 1 N N N -3.160 2.557 15.431 0.654 -0.521 0.810 H3 KKH 24 KKH H4 H4 H 0 1 N N N -7.727 2.806 17.585 4.955 -0.089 -1.643 H4 KKH 25 KKH H5 H5 H 0 1 N N N -8.444 2.607 15.951 5.618 0.854 -0.278 H5 KKH 26 KKH H6 H6 H 0 1 N N N -5.524 1.717 18.513 3.704 -3.084 -0.697 H6 KKH 27 KKH H7 H7 H 0 1 N N N 1.550 9.611 12.066 -6.839 -0.581 1.162 H7 KKH 28 KKH H8 H8 H 0 1 N N N 0.297 7.478 12.078 -5.060 1.041 1.673 H8 KKH 29 KKH H9 H9 H 0 1 N N N 1.246 11.229 13.892 -6.550 -2.188 -0.680 H9 KKH 30 KKH H10 H10 H 0 1 N N N -0.314 10.737 15.723 -4.479 -2.182 -2.010 H10 KKH 31 KKH H11 H11 H 0 1 N N N -1.572 8.608 15.747 -2.693 -0.566 -1.504 H11 KKH 32 KKH H12 H12 H 0 1 N N N -2.226 4.403 14.034 -0.710 2.723 0.731 H12 KKH 33 KKH H13 H13 H 0 1 N N N -0.839 5.852 13.606 -2.975 2.145 0.735 H13 KKH 34 KKH H14 H14 H 0 1 N N N -5.408 -0.892 16.367 3.708 -2.792 1.643 H14 KKH 35 # # 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 KKH C11 C10 DOUB Y N 1 KKH C11 C12 SING Y N 2 KKH C10 C9 SING Y N 3 KKH C12 C13 DOUB Y N 4 KKH C9 N2 SING N N 5 KKH C9 C14 DOUB Y N 6 KKH N2 C8 SING N N 7 KKH N1 C8 SING N N 8 KKH N1 C3 SING N N 9 KKH C8 O4 DOUB N N 10 KKH C13 C14 SING Y N 11 KKH C3 C4 DOUB Y N 12 KKH C3 C2 SING Y N 13 KKH C4 C5 SING Y N 14 KKH C2 C1 DOUB Y N 15 KKH C5 C6 DOUB Y N 16 KKH O2 B1 SING N N 17 KKH C6 C1 SING Y N 18 KKH C6 C7 SING N N 19 KKH C1 B1 SING N N 20 KKH O1 C7 SING N N 21 KKH O1 B1 SING N N 22 KKH B1 O3 SING N N 23 KKH C5 H1 SING N N 24 KKH C4 H2 SING N N 25 KKH C2 H3 SING N N 26 KKH C7 H4 SING N N 27 KKH C7 H5 SING N N 28 KKH O3 H6 SING N N 29 KKH C11 H7 SING N N 30 KKH C10 H8 SING N N 31 KKH C12 H9 SING N N 32 KKH C13 H10 SING N N 33 KKH C14 H11 SING N N 34 KKH N1 H12 SING N N 35 KKH N2 H13 SING N N 36 KKH O2 H14 SING N N 37 # # 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 KKH InChI InChI 1.03 "InChI=1S/C14H14BN2O4/c18-14(16-11-4-2-1-3-5-11)17-12-7-6-10-9-21-15(19,20)13(10)8-12/h1-8,19-20H,9H2,(H2,16,17,18)" KKH InChIKey InChI 1.03 OKIGMHNAUDFPPL-UHFFFAOYSA-N KKH SMILES_CANONICAL CACTVS 3.385 "O[B]1(O)OCc2ccc(NC(=O)Nc3ccccc3)cc12" KKH SMILES CACTVS 3.385 "O[B]1(O)OCc2ccc(NC(=O)Nc3ccccc3)cc12" KKH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1(c2cc(ccc2CO1)NC(=O)Nc3ccccc3)(O)O" KKH SMILES "OpenEye OEToolkits" 2.0.7 "B1(c2cc(ccc2CO1)NC(=O)Nc3ccccc3)(O)O" # _pdbx_chem_comp_identifier.comp_id KKH _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 "1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KKH "Create component" 2019-06-03 PDBE KKH "Initial release" 2019-08-28 RCSB ##