data_BON # _chem_comp.id BON _chem_comp.name "N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 B N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 298.166 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BON _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 3MNU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 BON B B B 0 1 N N N -5.035 6.877 12.679 2.048 -0.075 0.467 B BON 1 BON C1 C1 C 0 1 Y N N -4.700 2.987 14.685 -2.175 -0.616 -0.376 C1 BON 2 BON N1 N1 N 0 1 N N N -5.230 -0.631 16.130 -4.413 1.709 -0.358 N1 BON 3 BON O1 O1 O 0 1 N N N -6.858 1.210 16.064 -5.920 -0.245 -0.382 O1 BON 4 BON S1 S1 S 0 1 N N N -5.489 0.908 16.363 -4.653 0.145 0.130 S1 BON 5 BON C2 C2 C 0 1 Y N N -5.957 3.656 14.649 -1.359 -1.726 -0.175 C2 BON 6 BON N2 N2 N 0 1 N N N -4.521 1.699 15.296 -3.528 -0.789 -0.646 N2 BON 7 BON O2 O2 O 0 1 N N N -5.009 1.259 17.667 -4.326 0.102 1.512 O2 BON 8 BON C3 C3 C 0 1 Y N N -6.059 4.915 14.008 -0.020 -1.557 0.093 C3 BON 9 BON O3 O3 O 0 1 N N N -3.981 7.733 12.511 2.767 1.162 0.574 O3 BON 10 BON C4 C4 C 0 1 Y N N -4.926 5.508 13.406 0.520 -0.271 0.162 C4 BON 11 BON O4 O4 O 0 1 N N N -6.185 7.333 12.099 3.032 -1.094 0.694 O4 BON 12 BON C5 C5 C 0 1 Y N N -3.689 4.846 13.453 -0.300 0.841 -0.041 C5 BON 13 BON C6 C6 C 0 1 Y N N -3.568 3.594 14.086 -1.640 0.667 -0.302 C6 BON 14 BON C7 C7 C 0 1 N N N -4.218 8.489 11.264 4.033 0.905 -0.068 C7 BON 15 BON C8 C8 C 0 1 N N N -5.790 8.204 10.968 4.212 -0.621 0.013 C8 BON 16 BON C9 C9 C 0 1 N N N -3.226 7.956 10.228 5.163 1.618 0.677 C9 BON 17 BON C10 C10 C 0 1 N N N -3.842 9.944 11.555 3.991 1.355 -1.530 C10 BON 18 BON C11 C11 C 0 1 N N N -6.705 9.421 11.032 4.294 -1.220 -1.392 C11 BON 19 BON C12 C12 C 0 1 N N N -6.104 7.434 9.679 5.467 -0.969 0.816 C12 BON 20 BON HN1 HN1 H 0 1 N N N -4.275 -0.844 16.338 -3.807 2.284 0.135 HN1 BON 21 BON HN1A HN1A H 0 0 N N N -5.828 -1.164 16.728 -4.878 2.051 -1.138 HN1A BON 22 BON H2 H2 H 0 1 N N N -6.826 3.207 15.107 -1.777 -2.720 -0.228 H2 BON 23 BON HN2 HN2 H 0 1 N N N -4.483 1.077 14.514 -3.812 -1.457 -1.289 HN2 BON 24 BON H3 H3 H 0 1 N N N -7.010 5.426 13.979 0.613 -2.418 0.250 H3 BON 25 BON H5 H5 H 0 1 N N N -2.821 5.302 12.999 0.116 1.836 0.012 H5 BON 26 BON H6 H6 H 0 1 N N N -2.611 3.095 14.115 -2.275 1.527 -0.459 H6 BON 27 BON H9 H9 H 0 1 N N N -3.365 8.492 9.277 5.190 1.276 1.711 H9 BON 28 BON H9A H9A H 0 1 N N N -2.199 8.112 10.590 6.115 1.393 0.195 H9A BON 29 BON H9B H9B H 0 1 N N N -3.401 6.881 10.072 4.990 2.694 0.654 H9B BON 30 BON H10 H10 H 0 1 N N N -4.002 10.552 10.652 3.807 2.429 -1.574 H10 BON 31 BON H10A H10A H 0 0 N N N -4.470 10.329 12.372 4.945 1.131 -2.007 H10A BON 32 BON H10B H10B H 0 0 N N N -2.784 9.997 11.850 3.192 0.828 -2.050 H10B BON 33 BON H11 H11 H 0 1 N N N -6.458 10.110 10.211 3.401 -0.949 -1.955 H11 BON 34 BON H11A H11A H 0 0 N N N -7.752 9.098 10.937 5.176 -0.832 -1.902 H11A BON 35 BON H11B H11B H 0 0 N N N -6.566 9.934 11.995 4.363 -2.305 -1.321 H11B BON 36 BON H12 H12 H 0 1 N N N -5.825 8.046 8.809 5.549 -2.052 0.911 H12 BON 37 BON H12A H12A H 0 0 N N N -5.532 6.495 9.665 6.347 -0.583 0.301 H12A BON 38 BON H12B H12B H 0 0 N N N -7.180 7.209 9.639 5.400 -0.522 1.808 H12B BON 39 # 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 BON O4 B SING N N 1 BON O3 B SING N N 2 BON B C4 SING N N 3 BON C6 C1 DOUB Y N 4 BON C2 C1 SING Y N 5 BON C1 N2 SING N N 6 BON N1 S1 SING N N 7 BON N1 HN1 SING N N 8 BON N1 HN1A SING N N 9 BON O1 S1 DOUB N N 10 BON N2 S1 SING N N 11 BON S1 O2 DOUB N N 12 BON C3 C2 DOUB Y N 13 BON C2 H2 SING N N 14 BON N2 HN2 SING N N 15 BON C4 C3 SING Y N 16 BON C3 H3 SING N N 17 BON C7 O3 SING N N 18 BON C4 C5 DOUB Y N 19 BON C8 O4 SING N N 20 BON C5 C6 SING Y N 21 BON C5 H5 SING N N 22 BON C6 H6 SING N N 23 BON C9 C7 SING N N 24 BON C8 C7 SING N N 25 BON C7 C10 SING N N 26 BON C12 C8 SING N N 27 BON C8 C11 SING N N 28 BON C9 H9 SING N N 29 BON C9 H9A SING N N 30 BON C9 H9B SING N N 31 BON C10 H10 SING N N 32 BON C10 H10A SING N N 33 BON C10 H10B SING N N 34 BON C11 H11 SING N N 35 BON C11 H11A SING N N 36 BON C11 H11B SING N N 37 BON C12 H12 SING N N 38 BON C12 H12A SING N N 39 BON C12 H12B 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 BON SMILES ACDLabs 12.01 "O=S(=O)(N)Nc2ccc(B1OC(C)(C)C(O1)(C)C)cc2" BON SMILES_CANONICAL CACTVS 3.370 "CC1(C)OB(OC1(C)C)c2ccc(N[S](N)(=O)=O)cc2" BON SMILES CACTVS 3.370 "CC1(C)OB(OC1(C)C)c2ccc(N[S](N)(=O)=O)cc2" BON SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)NS(=O)(=O)N" BON SMILES "OpenEye OEToolkits" 1.7.0 "B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)NS(=O)(=O)N" BON InChI InChI 1.03 "InChI=1S/C12H19BN2O4S/c1-11(2)12(3,4)19-13(18-11)9-5-7-10(8-6-9)15-20(14,16)17/h5-8,15H,1-4H3,(H2,14,16,17)" BON InChIKey InChI 1.03 YQWUJQMJCQBCRA-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier BON "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfuric diamide" BON "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4,4,5,5-tetramethyl-2-[4-(sulfamoylamino)phenyl]-1,3,2-dioxaborolane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BON "Create component" 2010-05-03 RCSB BON "Modify aromatic_flag" 2011-06-04 RCSB BON "Modify descriptor" 2011-06-04 RCSB #