data_KL5 # _chem_comp.id KL5 _chem_comp.name "1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 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 2019-10-18 _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 315.175 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KL5 _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 6RW1 _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 KL5 C14 C1 C 0 1 Y N N 0.125 9.351 13.773 6.397 -1.615 -0.758 C14 KL5 1 KL5 C13 C2 C 0 1 Y N N -0.334 9.539 15.064 7.157 -1.201 0.319 C13 KL5 2 KL5 C12 C3 C 0 1 Y N N -1.368 8.757 15.543 6.708 -0.174 1.128 C12 KL5 3 KL5 C15 C4 C 0 1 Y N N -0.452 8.382 12.962 5.189 -0.998 -1.030 C15 KL5 4 KL5 C1 C5 C 0 1 Y N N -5.079 1.983 15.424 -3.530 -0.387 0.154 C1 KL5 5 KL5 C2 C6 C 0 1 Y N N -4.424 2.932 14.622 -2.223 -0.776 0.339 C2 KL5 6 KL5 C3 C7 C 0 1 Y N N -4.870 4.249 14.519 -1.239 0.186 0.543 C3 KL5 7 KL5 C4 C8 C 0 1 Y N N -6.003 4.643 15.229 -1.580 1.532 0.558 C4 KL5 8 KL5 C5 C9 C 0 1 Y N N -6.669 3.721 16.030 -2.895 1.916 0.373 C5 KL5 9 KL5 C6 C10 C 0 1 Y N N -6.212 2.411 16.126 -3.867 0.960 0.166 C6 KL5 10 KL5 C7 C11 C 0 1 N N N -6.753 1.261 16.921 -5.358 1.027 -0.064 C7 KL5 11 KL5 C8 C12 C 0 1 N N N -4.550 6.091 12.830 1.080 0.437 0.077 C8 KL5 12 KL5 C9 C13 C 0 1 N N N -2.122 6.537 12.547 3.427 0.704 -0.520 C9 KL5 13 KL5 C10 C14 C 0 1 Y N N -1.495 7.590 13.430 4.743 0.032 -0.224 C10 KL5 14 KL5 C11 C15 C 0 1 Y N N -1.945 7.790 14.731 5.498 0.439 0.860 C11 KL5 15 KL5 O3 O1 O 0 1 N N N -3.606 0.244 16.621 -5.334 -1.673 1.081 O3 KL5 16 KL5 S1 S1 S 0 1 N N N -6.153 6.398 12.440 0.719 1.793 -0.904 S1 KL5 17 KL5 N1 N1 N 0 1 N N N -4.143 5.168 13.722 0.091 -0.203 0.732 N1 KL5 18 KL5 N2 N2 N 0 1 N N N -3.539 6.766 12.278 2.352 0.009 0.193 N2 KL5 19 KL5 B1 B1 B -1 1 N N N -4.785 0.432 15.759 -4.857 -1.166 -0.096 B1 KL5 20 KL5 O1 O2 O 0 1 N N N -6.018 0.114 16.513 -5.744 -0.246 -0.609 O1 KL5 21 KL5 O2 O3 O 0 1 N N N -4.711 -0.475 14.614 -4.649 -2.173 -0.997 O2 KL5 22 KL5 H1 H1 H 0 1 N N N 0.934 9.959 13.395 6.747 -2.417 -1.391 H1 KL5 23 KL5 H2 H2 H 0 1 N N N 0.113 10.293 15.695 8.102 -1.679 0.529 H2 KL5 24 KL5 H3 H3 H 0 1 N N N -1.728 8.899 16.551 7.302 0.149 1.970 H3 KL5 25 KL5 H4 H4 H 0 1 N N N -0.086 8.242 11.956 4.599 -1.316 -1.877 H4 KL5 26 KL5 H5 H5 H 0 1 N N N -3.547 2.632 14.068 -1.962 -1.824 0.327 H5 KL5 27 KL5 H6 H6 H 0 1 N N N -6.362 5.659 15.158 -0.817 2.280 0.716 H6 KL5 28 KL5 H7 H7 H 0 1 N N N -7.547 4.025 16.581 -3.160 2.962 0.385 H7 KL5 29 KL5 H8 H8 H 0 1 N N N -6.611 1.441 17.997 -5.874 1.201 0.880 H8 KL5 30 KL5 H9 H9 H 0 1 N N N -7.824 1.122 16.710 -5.592 1.824 -0.770 H9 KL5 31 KL5 H10 H10 H 0 1 N N N -2.016 5.560 13.042 3.468 1.743 -0.192 H10 KL5 32 KL5 H11 H11 H 0 1 N N N -1.584 6.523 11.588 3.234 0.669 -1.592 H11 KL5 33 KL5 H12 H12 H 0 1 N N N -2.754 7.185 15.114 5.149 1.244 1.490 H12 KL5 34 KL5 H13 H13 H 0 1 N N N -3.658 0.835 17.363 -6.159 -2.169 0.990 H13 KL5 35 KL5 H14 H14 H 0 1 N N N -3.151 5.123 13.844 0.302 -0.932 1.336 H14 KL5 36 KL5 H15 H15 H 0 1 N N N -3.771 7.488 11.626 2.557 -0.760 0.748 H15 KL5 37 KL5 H16 H16 H 0 1 N N N -4.535 -1.357 14.919 -5.439 -2.694 -1.193 H16 KL5 38 # # 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 KL5 N2 C9 SING N N 1 KL5 N2 C8 SING N N 2 KL5 S1 C8 DOUB N N 3 KL5 C9 C10 SING N N 4 KL5 C8 N1 SING N N 5 KL5 C15 C10 DOUB Y N 6 KL5 C15 C14 SING Y N 7 KL5 C10 C11 SING Y N 8 KL5 N1 C3 SING N N 9 KL5 C14 C13 DOUB Y N 10 KL5 C3 C2 DOUB Y N 11 KL5 C3 C4 SING Y N 12 KL5 O2 B1 SING N N 13 KL5 C2 C1 SING Y N 14 KL5 C11 C12 DOUB Y N 15 KL5 C13 C12 SING Y N 16 KL5 C4 C5 DOUB Y N 17 KL5 C1 B1 SING N N 18 KL5 C1 C6 DOUB Y N 19 KL5 B1 O1 SING N N 20 KL5 B1 O3 SING N N 21 KL5 C5 C6 SING Y N 22 KL5 C6 C7 SING N N 23 KL5 O1 C7 SING N N 24 KL5 C14 H1 SING N N 25 KL5 C13 H2 SING N N 26 KL5 C12 H3 SING N N 27 KL5 C15 H4 SING N N 28 KL5 C2 H5 SING N N 29 KL5 C4 H6 SING N N 30 KL5 C5 H7 SING N N 31 KL5 C7 H8 SING N N 32 KL5 C7 H9 SING N N 33 KL5 C9 H10 SING N N 34 KL5 C9 H11 SING N N 35 KL5 C11 H12 SING N N 36 KL5 O3 H13 SING N N 37 KL5 N1 H14 SING N N 38 KL5 N2 H15 SING N N 39 KL5 O2 H16 SING N N 40 # # 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 KL5 InChI InChI 1.03 "InChI=1S/C15H16BN2O3S/c19-16(20)14-8-13(7-6-12(14)10-21-16)18-15(22)17-9-11-4-2-1-3-5-11/h1-8,19-20H,9-10H2,(H2,17,18,22)/q-1" KL5 InChIKey InChI 1.03 PURMMQOEOOZDEQ-UHFFFAOYSA-N KL5 SMILES_CANONICAL CACTVS 3.385 "O[B-]1(O)OCc2ccc(NC(=S)NCc3ccccc3)cc12" KL5 SMILES CACTVS 3.385 "O[B-]1(O)OCc2ccc(NC(=S)NCc3ccccc3)cc12" KL5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-]1(c2cc(ccc2CO1)NC(=S)NCc3ccccc3)(O)O" KL5 SMILES "OpenEye OEToolkits" 2.0.7 "[B-]1(c2cc(ccc2CO1)NC(=S)NCc3ccccc3)(O)O" # _pdbx_chem_comp_identifier.comp_id KL5 _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-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)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 KL5 "Create component" 2019-06-03 PDBE KL5 "Initial release" 2019-08-28 RCSB KL5 "Other modification" 2019-10-18 PDBE ##