data_25N # _chem_comp.id 25N _chem_comp.name "(3,5-di-tert-butylphenyl)boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H23 B O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-06 _chem_comp.pdbx_modified_date 2014-07-25 _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 234.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 25N _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 4LV3 _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 25N B03 B03 B 0 1 N N N 77.651 4.011 28.906 -0.000 3.091 0.001 B03 25N 1 25N O04 O04 O 0 1 N N N 77.524 4.544 27.543 1.230 3.801 0.001 O04 25N 2 25N O05 O05 O 0 1 N N N 78.563 2.845 28.818 -1.230 3.800 -0.004 O05 25N 3 25N C06 C06 C 0 1 Y N N 78.301 5.100 29.859 -0.000 1.520 0.000 C06 25N 4 25N C07 C07 C 0 1 Y N N 79.070 4.690 30.978 1.206 0.821 -0.000 C07 25N 5 25N C08 C08 C 0 1 Y N N 79.690 5.634 31.832 1.200 -0.559 -0.000 C08 25N 6 25N C09 C09 C 0 1 N N N 80.589 5.211 33.014 2.503 -1.316 -0.000 C09 25N 7 25N C10 C10 C 0 1 N N N 82.005 5.524 32.544 2.581 -2.196 -1.250 C10 25N 8 25N C11 C11 C 0 1 N N N 80.581 3.716 33.327 3.669 -0.326 -0.000 C11 25N 9 25N C12 C12 C 0 1 N N N 80.307 5.958 34.294 2.581 -2.196 1.249 C12 25N 10 25N C13 C13 C 0 1 Y N N 79.562 7.004 31.512 0.000 -1.248 -0.000 C13 25N 11 25N C14 C14 C 0 1 Y N N 78.776 7.428 30.410 -1.200 -0.559 -0.000 C14 25N 12 25N C15 C15 C 0 1 N N N 78.626 8.941 30.100 -2.503 -1.316 -0.000 C15 25N 13 25N C16 C16 C 0 1 N N N 79.475 9.370 28.951 -2.581 -2.196 -1.250 C16 25N 14 25N C17 C17 C 0 1 N N N 78.948 9.829 31.287 -2.581 -2.197 1.249 C17 25N 15 25N C18 C18 C 0 1 N N N 77.211 9.208 29.670 -3.669 -0.326 -0.000 C18 25N 16 25N C19 C19 C 0 1 Y N N 78.163 6.460 29.566 -1.206 0.821 0.006 C19 25N 17 25N H1 H1 H 0 1 N N N 76.945 5.297 27.550 1.129 4.762 0.002 H1 25N 18 25N H2 H2 H 0 1 N N N 78.676 2.465 29.681 -1.129 4.762 -0.003 H2 25N 19 25N H3 H3 H 0 1 N N N 79.185 3.636 31.183 2.143 1.358 -0.001 H3 25N 20 25N H4 H4 H 0 1 N N N 82.722 5.252 33.332 2.525 -1.569 -2.140 H4 25N 21 25N H5 H5 H 0 1 N N N 82.225 4.948 31.633 3.523 -2.744 -1.250 H5 25N 22 25N H6 H6 H 0 1 N N N 82.090 6.599 32.327 1.750 -2.902 -1.250 H6 25N 23 25N H7 H7 H 0 1 N N N 81.247 3.516 34.179 3.613 0.301 0.890 H7 25N 24 25N H8 H8 H 0 1 N N N 79.558 3.400 33.580 4.611 -0.874 -0.000 H8 25N 25 25N H9 H9 H 0 1 N N N 80.931 3.156 32.448 3.613 0.301 -0.890 H9 25N 26 25N H10 H10 H 0 1 N N N 80.984 5.602 35.084 1.750 -2.902 1.249 H10 25N 27 25N H11 H11 H 0 1 N N N 80.466 7.034 34.133 3.523 -2.744 1.249 H11 25N 28 25N H12 H12 H 0 1 N N N 79.265 5.783 34.599 2.525 -1.570 2.139 H12 25N 29 25N H13 H13 H 0 1 N N N 80.071 7.740 32.116 0.000 -2.328 -0.000 H13 25N 30 25N H14 H14 H 0 1 N N N 80.535 9.203 29.195 -1.750 -2.902 -1.250 H14 25N 31 25N H15 H15 H 0 1 N N N 79.207 8.785 28.059 -3.523 -2.744 -1.250 H15 25N 32 25N H16 H16 H 0 1 N N N 79.309 10.439 28.752 -2.525 -1.569 -2.140 H16 25N 33 25N H17 H17 H 0 1 N N N 78.332 9.529 32.148 -2.525 -1.570 2.139 H17 25N 34 25N H18 H18 H 0 1 N N N 80.012 9.725 31.544 -3.523 -2.744 1.249 H18 25N 35 25N H19 H19 H 0 1 N N N 78.734 10.877 31.030 -1.750 -2.902 1.249 H19 25N 36 25N H20 H20 H 0 1 N N N 76.521 8.914 30.474 -3.613 0.301 -0.890 H20 25N 37 25N H21 H21 H 0 1 N N N 77.089 10.280 29.457 -4.611 -0.874 -0.000 H21 25N 38 25N H22 H22 H 0 1 N N N 76.987 8.626 28.764 -3.613 0.301 0.890 H22 25N 39 25N H23 H23 H 0 1 N N N 77.594 6.774 28.704 -2.143 1.358 0.010 H23 25N 40 # 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 25N O04 B03 SING N N 1 25N O05 B03 SING N N 2 25N B03 C06 SING N N 3 25N C16 C15 SING N N 4 25N C19 C06 DOUB Y N 5 25N C19 C14 SING Y N 6 25N C18 C15 SING N N 7 25N C06 C07 SING Y N 8 25N C15 C14 SING N N 9 25N C15 C17 SING N N 10 25N C14 C13 DOUB Y N 11 25N C07 C08 DOUB Y N 12 25N C13 C08 SING Y N 13 25N C08 C09 SING N N 14 25N C10 C09 SING N N 15 25N C09 C11 SING N N 16 25N C09 C12 SING N N 17 25N O04 H1 SING N N 18 25N O05 H2 SING N N 19 25N C07 H3 SING N N 20 25N C10 H4 SING N N 21 25N C10 H5 SING N N 22 25N C10 H6 SING N N 23 25N C11 H7 SING N N 24 25N C11 H8 SING N N 25 25N C11 H9 SING N N 26 25N C12 H10 SING N N 27 25N C12 H11 SING N N 28 25N C12 H12 SING N N 29 25N C13 H13 SING N N 30 25N C16 H14 SING N N 31 25N C16 H15 SING N N 32 25N C16 H16 SING N N 33 25N C17 H17 SING N N 34 25N C17 H18 SING N N 35 25N C17 H19 SING N N 36 25N C18 H20 SING N N 37 25N C18 H21 SING N N 38 25N C18 H22 SING N N 39 25N C19 H23 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 25N SMILES ACDLabs 12.01 "OB(O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C" 25N InChI InChI 1.03 "InChI=1S/C14H23BO2/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)15(16)17/h7-9,16-17H,1-6H3" 25N InChIKey InChI 1.03 RPCBIEHUQSGPNA-UHFFFAOYSA-N 25N SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1cc(cc(c1)C(C)(C)C)B(O)O" 25N SMILES CACTVS 3.370 "CC(C)(C)c1cc(cc(c1)C(C)(C)C)B(O)O" 25N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(O)O" 25N SMILES "OpenEye OEToolkits" 1.7.6 "B(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(O)O" # 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 25N "SYSTEMATIC NAME" ACDLabs 12.01 "(3,5-di-tert-butylphenyl)boronic acid" 25N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3,5-ditert-butylphenyl)boronic 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 25N "Create component" 2013-08-06 RCSB 25N "Initial release" 2014-07-30 RCSB #