data_43H # _chem_comp.id 43H _chem_comp.name "[1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 B N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-26 _chem_comp.pdbx_modified_date 2015-04-10 _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 307.108 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 43H _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 4XUD _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 43H C1 C1 C 0 1 N N N -7.941 3.166 -24.544 2.167 -1.819 0.063 C1 43H 1 43H C2 C2 C 0 1 N N N -6.505 1.685 -23.456 1.404 0.420 -0.060 C2 43H 2 43H C3 C3 C 0 1 N N N -6.397 2.515 -22.341 2.697 0.899 -0.031 C3 43H 3 43H C4 C4 C 0 1 N N N -7.104 3.721 -22.342 3.798 -0.069 0.052 C4 43H 4 43H C6 C5 C 0 1 Y N N -7.354 1.185 -25.611 -0.161 -1.349 -0.046 C6 43H 5 43H C8 C6 C 0 1 Y N N -7.706 -1.060 -26.491 -1.740 -3.156 -0.152 C8 43H 6 43H C9 C7 C 0 1 Y N N -7.625 -0.577 -27.808 -2.783 -2.253 -0.109 C9 43H 7 43H C19 C8 C 0 1 Y N N -8.202 0.775 -30.399 -4.958 -0.364 -0.020 C19 43H 8 43H C C9 C 0 1 N N N -7.883 4.036 -23.463 3.466 -1.450 0.097 C 43H 9 43H N N1 N 0 1 N N N -7.247 2.005 -24.543 1.165 -0.901 -0.014 N 43H 10 43H O O1 O 0 1 N N N -7.143 4.628 -21.368 4.961 0.301 0.082 O 43H 11 43H O5 O2 O 0 1 N N N -8.561 5.181 -23.426 4.447 -2.391 0.175 O5 43H 12 43H C7 C10 C 0 1 Y N N -7.575 -0.186 -25.417 -0.433 -2.710 -0.120 C7 43H 13 43H C10 C11 C 0 1 Y N N -7.422 0.794 -28.023 -2.520 -0.887 -0.023 C10 43H 14 43H C11 C12 C 0 1 Y N N -7.293 1.660 -26.928 -1.203 -0.436 0.003 C11 43H 15 43H B B1 B 0 1 N N N -5.580 2.153 -21.123 2.985 2.442 -0.086 B 43H 16 43H O12 O3 O 0 1 N N N -5.422 3.001 -19.900 4.323 2.916 -0.055 O12 43H 17 43H O13 O4 O 0 1 N N N -4.881 0.820 -20.994 1.908 3.363 -0.167 O13 43H 18 43H C14 C13 C 0 1 Y N N -7.344 1.302 -29.430 -3.640 0.086 0.023 C14 43H 19 43H C15 C14 C 0 1 Y N N -6.427 2.292 -29.775 -3.377 1.451 0.108 C15 43H 20 43H C16 C15 C 0 1 Y N N -6.342 2.771 -31.089 -4.423 2.351 0.150 C16 43H 21 43H C17 C16 C 0 1 Y N N -7.191 2.233 -32.063 -5.730 1.900 0.108 C17 43H 22 43H C18 C17 C 0 1 Y N N -8.124 1.241 -31.718 -5.996 0.545 0.017 C18 43H 23 43H H1 H1 H 0 1 N N N -8.550 3.420 -25.399 1.917 -2.870 0.093 H1 43H 24 43H H2 H2 H 0 1 N N N -5.973 0.745 -23.453 0.577 1.113 -0.121 H2 43H 25 43H H5 H5 H 0 1 N N N -7.870 -2.112 -26.312 -1.947 -4.215 -0.210 H5 43H 26 43H H6 H6 H 0 1 N N N -7.718 -1.253 -28.645 -3.804 -2.605 -0.134 H6 43H 27 43H H7 H7 H 0 1 N N N -8.920 0.014 -30.133 -5.168 -1.421 -0.086 H7 43H 28 43H H9 H9 H 0 1 N N N -8.395 5.621 -22.601 5.342 -2.025 0.194 H9 43H 29 43H H10 H10 H 0 1 N N N -7.645 -0.572 -24.411 0.380 -3.421 -0.154 H10 43H 30 43H H11 H11 H 0 1 N N N -7.144 2.715 -27.103 -0.994 0.622 0.061 H11 43H 31 43H H12 H12 H 0 1 N N N -5.933 3.796 -19.997 4.401 3.879 -0.093 H12 43H 32 43H H13 H13 H 0 1 N N N -4.422 0.782 -20.163 2.183 4.289 -0.196 H13 43H 33 43H H14 H14 H 0 1 N N N -5.771 2.697 -29.018 -2.358 1.805 0.142 H14 43H 34 43H H15 H15 H 0 1 N N N -5.632 3.543 -31.346 -4.220 3.410 0.217 H15 43H 35 43H H16 H16 H 0 1 N N N -7.129 2.582 -33.083 -6.545 2.608 0.136 H16 43H 36 43H H17 H17 H 0 1 N N N -8.783 0.836 -32.472 -7.018 0.198 -0.016 H17 43H 37 # 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 43H C17 C18 DOUB Y N 1 43H C17 C16 SING Y N 2 43H C18 C19 SING Y N 3 43H C16 C15 DOUB Y N 4 43H C19 C14 DOUB Y N 5 43H C15 C14 SING Y N 6 43H C14 C10 SING N N 7 43H C10 C9 DOUB Y N 8 43H C10 C11 SING Y N 9 43H C9 C8 SING Y N 10 43H C11 C6 DOUB Y N 11 43H C8 C7 DOUB Y N 12 43H C6 C7 SING Y N 13 43H C6 N SING N N 14 43H C1 N SING N N 15 43H C1 C DOUB N N 16 43H N C2 SING N N 17 43H C O5 SING N N 18 43H C C4 SING N N 19 43H C2 C3 DOUB N N 20 43H C4 C3 SING N N 21 43H C4 O DOUB N N 22 43H C3 B SING N N 23 43H B O13 SING N N 24 43H B O12 SING N N 25 43H C1 H1 SING N N 26 43H C2 H2 SING N N 27 43H C8 H5 SING N N 28 43H C9 H6 SING N N 29 43H C19 H7 SING N N 30 43H O5 H9 SING N N 31 43H C7 H10 SING N N 32 43H C11 H11 SING N N 33 43H O12 H12 SING N N 34 43H O13 H13 SING N N 35 43H C15 H14 SING N N 36 43H C16 H15 SING N N 37 43H C17 H16 SING N N 38 43H C18 H17 SING N N 39 # 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 43H SMILES ACDLabs 12.01 "O=C3C(=CN(c2cccc(c1ccccc1)c2)C=C3O)B(O)O" 43H InChI InChI 1.03 "InChI=1S/C17H14BNO4/c20-16-11-19(10-15(17(16)21)18(22)23)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11,20,22-23H" 43H InChIKey InChI 1.03 RJVMGRMKRJSOAH-UHFFFAOYSA-N 43H SMILES_CANONICAL CACTVS 3.385 "OB(O)C1=CN(C=C(O)C1=O)c2cccc(c2)c3ccccc3" 43H SMILES CACTVS 3.385 "OB(O)C1=CN(C=C(O)C1=O)c2cccc(c2)c3ccccc3" 43H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "B(C1=CN(C=C(C1=O)O)c2cccc(c2)c3ccccc3)(O)O" 43H SMILES "OpenEye OEToolkits" 1.9.2 "B(C1=CN(C=C(C1=O)O)c2cccc(c2)c3ccccc3)(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 43H "SYSTEMATIC NAME" ACDLabs 12.01 "[1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid" 43H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[5-oxidanyl-4-oxidanylidene-1-(3-phenylphenyl)pyridin-3-yl]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 43H "Create component" 2015-01-26 RCSB 43H "Initial release" 2015-04-15 RCSB #