data_B0S # _chem_comp.id B0S _chem_comp.name "tridecylboronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H29 B O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-09 _chem_comp.pdbx_modified_date 2013-08-23 _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 228.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0S _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 4M1J _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 B0S C1 C1 C 0 1 N N N 24.594 38.317 11.233 -9.291 0.229 -0.000 C1 B0S 1 B0S C2 C2 C 0 1 N N N 24.064 37.096 10.533 -8.010 -0.609 0.000 C2 B0S 2 B0S C3 C3 C 0 1 N N N 24.712 35.839 11.018 -6.794 0.320 -0.000 C3 B0S 3 B0S C4 C4 C 0 1 N N N 24.327 34.620 10.218 -5.513 -0.517 0.000 C4 B0S 4 B0S C5 C5 C 0 1 N N N 25.190 33.415 10.524 -4.297 0.411 -0.000 C5 B0S 5 B0S C6 C6 C 0 1 N N N 24.605 32.142 9.971 -3.016 -0.426 0.000 C6 B0S 6 B0S C7 C7 C 0 1 N N N 25.468 30.894 10.004 -1.800 0.502 -0.000 C7 B0S 7 B0S C8 C8 C 0 1 N N N 26.031 30.611 8.614 -0.520 -0.335 0.000 C8 B0S 8 B0S C9 C9 C 0 1 N N N 25.575 29.339 7.971 0.697 0.593 -0.000 C9 B0S 9 B0S C10 C10 C 0 1 N N N 25.697 29.398 6.488 1.977 -0.244 0.000 C10 B0S 10 B0S C11 C11 C 0 1 N N N 25.945 28.029 6.002 3.194 0.684 -0.000 C11 B0S 11 B0S C12 C12 C 0 1 N N N 24.821 27.560 5.139 4.474 -0.153 0.000 C12 B0S 12 B0S C13 C13 C 0 1 N N N 25.320 27.418 3.735 5.690 0.775 -0.001 C13 B0S 13 B0S B1 B1 B 0 1 N N N 24.601 26.234 3.001 7.004 -0.084 0.000 B1 B0S 14 B0S O2 O2 O 0 1 N N N 23.147 26.114 3.120 6.926 -1.502 0.001 O2 B0S 15 B0S O3 O3 O 0 1 N N N 24.985 26.092 1.577 8.272 0.557 -0.000 O3 B0S 16 B0S H1 H1 H 0 1 N N N 24.088 39.213 10.843 -10.157 -0.433 0.000 H1 B0S 17 B0S H2 H2 H 0 1 N N N 24.405 38.231 12.313 -9.314 0.858 0.890 H2 B0S 18 B0S H3 H3 H 0 1 N N N 25.676 38.401 11.055 -9.314 0.857 -0.891 H3 B0S 19 B0S H4 H4 H 0 1 N N N 24.252 37.197 9.454 -7.987 -1.237 0.891 H4 B0S 20 B0S H5 H5 H 0 1 N N N 22.981 37.028 10.712 -7.987 -1.238 -0.889 H5 B0S 21 B0S H6 H6 H 0 1 N N N 24.417 35.676 12.065 -6.817 0.948 -0.891 H6 B0S 22 B0S H7 H7 H 0 1 N N N 25.803 35.964 10.959 -6.817 0.949 0.889 H7 B0S 23 B0S H8 H8 H 0 1 N N N 24.424 34.858 9.148 -5.490 -1.146 0.891 H8 B0S 24 B0S H9 H9 H 0 1 N N N 23.280 34.368 10.445 -5.490 -1.147 -0.889 H9 B0S 25 B0S H10 H10 H 0 1 N N N 25.286 33.316 11.615 -4.320 1.039 -0.891 H10 B0S 26 B0S H11 H11 H 0 1 N N N 26.185 33.570 10.081 -4.320 1.040 0.889 H11 B0S 27 B0S H12 H12 H 0 1 N N N 24.342 32.331 8.920 -2.993 -1.055 0.891 H12 B0S 28 B0S H13 H13 H 0 1 N N N 23.692 31.925 10.544 -2.993 -1.056 -0.889 H13 B0S 29 B0S H14 H14 H 0 1 N N N 24.859 30.039 10.331 -1.823 1.130 -0.891 H14 B0S 30 B0S H15 H15 H 0 1 N N N 26.298 31.044 10.710 -1.823 1.131 0.889 H15 B0S 31 B0S H16 H16 H 0 1 N N N 27.127 30.573 8.696 -0.497 -0.964 0.891 H16 B0S 32 B0S H17 H17 H 0 1 N N N 25.741 31.444 7.957 -0.497 -0.965 -0.889 H17 B0S 33 B0S H18 H18 H 0 1 N N N 24.522 29.163 8.236 0.674 1.221 -0.891 H18 B0S 34 B0S H19 H19 H 0 1 N N N 26.191 28.509 8.347 0.674 1.222 0.889 H19 B0S 35 B0S H20 H20 H 0 1 N N N 26.535 30.052 6.207 2.000 -0.873 0.891 H20 B0S 36 B0S H21 H21 H 0 1 N N N 24.766 29.787 6.051 2.000 -0.874 -0.890 H21 B0S 37 B0S H22 H22 H 0 1 N N N 26.044 27.353 6.864 3.171 1.312 -0.891 H22 B0S 38 B0S H23 H23 H 0 1 N N N 26.877 28.017 5.418 3.171 1.313 0.889 H23 B0S 39 B0S H24 H24 H 0 1 N N N 24.001 28.293 5.168 4.497 -0.782 0.891 H24 B0S 40 B0S H25 H25 H 0 1 N N N 24.456 26.588 5.502 4.497 -0.783 -0.890 H25 B0S 41 B0S H26 H26 H 0 1 N N N 26.403 27.224 3.756 5.667 1.403 -0.891 H26 B0S 42 B0S H27 H27 H 0 1 N N N 25.125 28.352 3.188 5.667 1.404 0.889 H27 B0S 43 B0S H28 H28 H 0 1 N N N 22.895 26.204 4.031 7.786 -1.944 0.001 H28 B0S 44 B0S H29 H29 H 0 1 N N N 25.928 26.169 1.494 9.021 -0.054 0.000 H29 B0S 45 # 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 B0S O3 B1 SING N N 1 B0S B1 O2 SING N N 2 B0S B1 C13 SING N N 3 B0S C13 C12 SING N N 4 B0S C12 C11 SING N N 5 B0S C11 C10 SING N N 6 B0S C10 C9 SING N N 7 B0S C9 C8 SING N N 8 B0S C8 C7 SING N N 9 B0S C6 C7 SING N N 10 B0S C6 C5 SING N N 11 B0S C4 C5 SING N N 12 B0S C4 C3 SING N N 13 B0S C2 C3 SING N N 14 B0S C2 C1 SING N N 15 B0S C1 H1 SING N N 16 B0S C1 H2 SING N N 17 B0S C1 H3 SING N N 18 B0S C2 H4 SING N N 19 B0S C2 H5 SING N N 20 B0S C3 H6 SING N N 21 B0S C3 H7 SING N N 22 B0S C4 H8 SING N N 23 B0S C4 H9 SING N N 24 B0S C5 H10 SING N N 25 B0S C5 H11 SING N N 26 B0S C6 H12 SING N N 27 B0S C6 H13 SING N N 28 B0S C7 H14 SING N N 29 B0S C7 H15 SING N N 30 B0S C8 H16 SING N N 31 B0S C8 H17 SING N N 32 B0S C9 H18 SING N N 33 B0S C9 H19 SING N N 34 B0S C10 H20 SING N N 35 B0S C10 H21 SING N N 36 B0S C11 H22 SING N N 37 B0S C11 H23 SING N N 38 B0S C12 H24 SING N N 39 B0S C12 H25 SING N N 40 B0S C13 H26 SING N N 41 B0S C13 H27 SING N N 42 B0S O2 H28 SING N N 43 B0S O3 H29 SING N N 44 # 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 B0S SMILES ACDLabs 12.01 "OB(O)CCCCCCCCCCCCC" B0S InChI InChI 1.03 "InChI=1S/C13H29BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h15-16H,2-13H2,1H3" B0S InChIKey InChI 1.03 IBKXABQGVIIFFS-UHFFFAOYSA-N B0S SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCB(O)O" B0S SMILES CACTVS 3.385 "CCCCCCCCCCCCCB(O)O" B0S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B(CCCCCCCCCCCCC)(O)O" B0S SMILES "OpenEye OEToolkits" 1.7.6 "B(CCCCCCCCCCCCC)(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 B0S "SYSTEMATIC NAME" ACDLabs 12.01 "tridecylboronic acid" B0S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tridecylboronic 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 B0S "Create component" 2013-08-09 RCSB B0S "Initial release" 2013-08-28 RCSB #