data_KKE # _chem_comp.id KKE _chem_comp.name "1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 B N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _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 301.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KKE _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 6RVL _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 KKE C5 C1 C 0 1 Y N N -6.773 3.593 16.256 -2.074 -1.754 -0.885 C5 KKE 1 KKE C4 C2 C 0 1 Y N N -6.122 4.585 15.546 -0.892 -1.062 -1.071 C4 KKE 2 KKE C3 C3 C 0 1 Y N N -4.981 4.282 14.816 -0.814 0.284 -0.736 C3 KKE 3 KKE C2 C4 C 0 1 Y N N -4.510 2.967 14.802 -1.926 0.933 -0.212 C2 KKE 4 KKE C1 C5 C 0 1 Y N N -5.152 1.942 15.521 -3.099 0.238 -0.029 C1 KKE 5 KKE C6 C6 C 0 1 Y N N -6.293 2.286 16.249 -3.176 -1.105 -0.371 C6 KKE 6 KKE C7 C7 C 0 1 N N N -6.798 1.090 16.991 -4.585 -1.545 -0.049 C7 KKE 7 KKE O3 O1 O 0 1 N N N -3.607 0.198 16.629 -5.219 1.290 -0.439 O3 KKE 8 KKE C11 C8 C 0 1 Y N N -0.353 8.105 12.870 6.256 0.313 -0.283 C11 KKE 9 KKE C10 C9 C 0 1 Y N N -1.530 7.568 12.374 5.080 0.824 -0.798 C10 KKE 10 KKE C12 C10 C 0 1 Y N N -0.255 8.470 14.199 6.243 -0.389 0.908 C12 KKE 11 KKE C13 C11 C 0 1 Y N N -1.334 8.295 15.042 5.055 -0.577 1.591 C13 KKE 12 KKE C14 C12 C 0 1 Y N N -2.513 7.756 14.557 3.877 -0.064 1.084 C14 KKE 13 KKE C9 C13 C 0 1 Y N N -2.621 7.397 13.217 3.885 0.632 -0.118 C9 KKE 14 KKE S1 S1 S 0 1 N N N -6.264 5.892 12.454 1.588 -1.160 0.075 S1 KKE 15 KKE N1 N1 N 0 1 N N N -4.298 5.330 14.149 0.382 0.984 -0.925 N1 KKE 16 KKE N2 N2 N 0 1 N N N -3.881 7.024 12.697 2.693 1.148 -0.637 N2 KKE 17 KKE C8 C14 C 0 1 N N N -4.732 6.067 13.109 1.552 0.437 -0.539 C8 KKE 18 KKE B1 B1 B 1 1 N N N -4.800 0.383 15.796 -4.504 0.629 0.522 B1 KKE 19 KKE O1 O2 O 0 1 N N N -6.007 -0.010 16.566 -5.126 -0.558 0.846 O1 KKE 20 KKE O2 O3 O 0 1 N N N -4.733 -0.503 14.632 -4.373 1.410 1.636 O2 KKE 21 KKE H1 H1 H 0 1 N N N -7.661 3.834 16.821 -2.135 -2.800 -1.145 H1 KKE 22 KKE H2 H2 H 0 1 N N N -6.502 5.596 15.559 -0.029 -1.568 -1.478 H2 KKE 23 KKE H3 H3 H 0 1 N N N -3.629 2.731 14.224 -1.869 1.979 0.050 H3 KKE 24 KKE H4 H4 H 0 1 N N N -6.688 1.241 18.075 -5.180 -1.590 -0.961 H4 KKE 25 KKE H5 H5 H 0 1 N N N -7.857 0.912 16.751 -4.570 -2.522 0.435 H5 KKE 26 KKE H6 H6 H 0 1 N N N -3.654 0.774 17.383 -6.103 1.559 -0.155 H6 KKE 27 KKE H7 H7 H 0 1 N N N 0.494 8.239 12.213 7.185 0.458 -0.814 H7 KKE 28 KKE H8 H8 H 0 1 N N N -1.599 7.283 11.335 5.091 1.372 -1.729 H8 KKE 29 KKE H9 H9 H 0 1 N N N 0.664 8.892 14.578 7.163 -0.791 1.307 H9 KKE 30 KKE H10 H10 H 0 1 N N N -1.258 8.579 16.081 5.048 -1.126 2.521 H10 KKE 31 KKE H11 H11 H 0 1 N N N -3.353 7.613 15.221 2.949 -0.212 1.617 H11 KKE 32 KKE H12 H12 H 0 1 N N N -3.384 5.548 14.492 0.369 1.864 -1.335 H12 KKE 33 KKE H13 H13 H 0 1 N N N -4.186 7.551 11.903 2.687 2.018 -1.067 H13 KKE 34 KKE H14 H14 H 0 1 N N N -4.521 -1.384 14.916 -5.214 1.685 2.025 H14 KKE 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 KKE C10 C11 DOUB Y N 1 KKE C10 C9 SING Y N 2 KKE S1 C8 DOUB N N 3 KKE N2 C8 SING N N 4 KKE N2 C9 SING N N 5 KKE C11 C12 SING Y N 6 KKE C8 N1 SING N N 7 KKE C9 C14 DOUB Y N 8 KKE N1 C3 SING N N 9 KKE C12 C13 DOUB Y N 10 KKE C14 C13 SING Y N 11 KKE O2 B1 SING N N 12 KKE C2 C3 DOUB Y N 13 KKE C2 C1 SING Y N 14 KKE C3 C4 SING Y N 15 KKE C1 B1 SING N N 16 KKE C1 C6 DOUB Y N 17 KKE C4 C5 DOUB Y N 18 KKE B1 O1 SING N N 19 KKE B1 O3 SING N N 20 KKE C6 C5 SING Y N 21 KKE C6 C7 SING N N 22 KKE O1 C7 SING N N 23 KKE C5 H1 SING N N 24 KKE C4 H2 SING N N 25 KKE C2 H3 SING N N 26 KKE C7 H4 SING N N 27 KKE C7 H5 SING N N 28 KKE O3 H6 SING N N 29 KKE C11 H7 SING N N 30 KKE C10 H8 SING N N 31 KKE C12 H9 SING N N 32 KKE C13 H10 SING N N 33 KKE C14 H11 SING N N 34 KKE N1 H12 SING N N 35 KKE N2 H13 SING N N 36 KKE 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 KKE InChI InChI 1.03 "InChI=1S/C14H14BN2O3S/c18-15(19)13-8-12(7-6-10(13)9-20-15)17-14(21)16-11-4-2-1-3-5-11/h1-8,18-19H,9H2,(H2,16,17,21)/q+1" KKE InChIKey InChI 1.03 VRVPPCOJDHKCRT-UHFFFAOYSA-N KKE SMILES_CANONICAL CACTVS 3.385 "O[B+]1(O)OCc2ccc(NC(=S)Nc3ccccc3)cc12" KKE SMILES CACTVS 3.385 "O[B+]1(O)OCc2ccc(NC(=S)Nc3ccccc3)cc12" KKE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B+]1(c2cc(ccc2CO1)NC(=S)Nc3ccccc3)(O)O" KKE SMILES "OpenEye OEToolkits" 2.0.7 "[B+]1(c2cc(ccc2CO1)NC(=S)Nc3ccccc3)(O)O" # _pdbx_chem_comp_identifier.comp_id KKE _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-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KKE "Create component" 2019-06-03 EBI KKE "Initial release" 2019-08-28 RCSB ##