data_BY0 # _chem_comp.id BY0 _chem_comp.name "[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 B N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-27 _chem_comp.pdbx_modified_date 2019-07-12 _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 307.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BY0 _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 6JN6 _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 BY0 C17 C1 C 0 1 Y N N -28.776 12.867 66.566 -3.325 0.525 0.315 C17 BY0 1 BY0 C14 C2 C 0 1 Y N N -27.417 11.951 68.130 -2.894 -1.575 0.985 C14 BY0 2 BY0 C13 C3 C 0 1 Y N N -28.543 11.848 67.429 -2.325 -0.364 0.918 C13 BY0 3 BY0 C16 C4 C 0 1 Y N N -27.670 13.734 66.713 -4.448 -0.283 0.071 C16 BY0 4 BY0 C1 C5 C 0 1 N N N -29.520 10.693 67.596 -0.936 0.009 1.369 C1 BY0 5 BY0 C2 C6 C 0 1 N N S -30.162 10.835 68.983 0.007 0.017 0.164 C2 BY0 6 BY0 N3 N1 N 0 1 N N N -31.090 11.987 69.073 1.326 0.502 0.579 N3 BY0 7 BY0 C4 C7 C 0 1 N N N -30.712 13.344 69.504 2.425 0.138 -0.110 C4 BY0 8 BY0 O5 O1 O 0 1 N N N -29.606 13.647 69.808 2.316 -0.527 -1.118 O5 BY0 9 BY0 C6 C8 C 0 1 N N S -31.769 14.448 69.578 3.790 0.555 0.374 C6 BY0 10 BY0 C7 C9 C 0 1 N N N -31.673 15.250 70.895 4.857 0.015 -0.581 C7 BY0 11 BY0 S8 S1 S 0 1 N N N -32.198 14.204 72.292 6.504 0.391 0.078 S8 BY0 12 BY0 C9 C10 C 0 1 N N N -31.533 15.400 68.406 3.870 2.083 0.416 C9 BY0 13 BY0 B10 B1 B 0 1 N N N -30.889 9.454 69.268 0.141 -1.440 -0.405 B10 BY0 14 BY0 O11 O2 O 0 1 N N N -30.226 8.304 69.022 0.711 -2.466 0.395 O11 BY0 15 BY0 O12 O3 O 0 1 N N N -32.233 9.384 69.348 -0.308 -1.733 -1.720 O12 BY0 16 BY0 O15 O4 O 0 1 Y N N -26.814 13.133 67.716 -4.142 -1.529 0.488 O15 BY0 17 BY0 C18 C11 C 0 1 Y N N -29.774 13.166 65.671 -3.352 1.880 -0.013 C18 BY0 18 BY0 C19 C12 C 0 1 Y N N -29.688 14.332 64.921 -4.486 2.420 -0.579 C19 BY0 19 BY0 C20 C13 C 0 1 Y N N -28.600 15.194 65.061 -5.595 1.622 -0.821 C20 BY0 20 BY0 C21 C14 C 0 1 Y N N -27.588 14.887 65.963 -5.579 0.280 -0.505 C21 BY0 21 BY0 H141 H1 H 0 0 N N N -27.047 11.257 68.870 -2.419 -2.461 1.381 H141 BY0 22 BY0 H011 H2 H 0 0 N N N -30.294 10.739 66.816 -0.955 1.000 1.822 H011 BY0 23 BY0 H012 H3 H 0 0 N N N -28.985 9.734 67.525 -0.584 -0.718 2.101 H012 BY0 24 BY0 H021 H4 H 0 0 N N N -29.362 10.956 69.728 -0.395 0.673 -0.608 H021 BY0 25 BY0 H031 H5 H 0 0 N N N -32.045 11.831 68.822 1.407 1.086 1.349 H031 BY0 26 BY0 H061 H6 H 0 0 N N N -32.772 14.003 69.495 3.960 0.155 1.373 H061 BY0 27 BY0 H072 H7 H 0 0 N N N -30.633 15.573 71.051 4.742 -1.064 -0.680 H072 BY0 28 BY0 H071 H8 H 0 0 N N N -32.326 16.133 70.834 4.741 0.484 -1.558 H071 BY0 29 BY0 H081 H9 H 0 0 N N N -32.061 15.012 73.301 7.327 -0.133 -0.847 H081 BY0 30 BY0 H091 H10 H 0 0 N N N -32.280 16.207 68.432 3.110 2.468 1.097 H091 BY0 31 BY0 H092 H11 H 0 0 N N N -30.524 15.832 68.482 4.857 2.385 0.766 H092 BY0 32 BY0 H093 H12 H 0 0 N N N -31.625 14.846 67.460 3.700 2.484 -0.583 H093 BY0 33 BY0 H111 H13 H 0 0 N N N -30.782 7.565 69.238 0.751 -3.328 -0.041 H111 BY0 34 BY0 H121 H14 H 0 0 N N N -32.494 8.487 69.522 -0.184 -2.655 -1.982 H121 BY0 35 BY0 H181 H15 H 0 0 N N N -30.617 12.501 65.552 -2.489 2.502 0.175 H181 BY0 36 BY0 H191 H16 H 0 0 N N N -30.473 14.574 64.220 -4.513 3.469 -0.832 H191 BY0 37 BY0 H201 H17 H 0 0 N N N -28.544 16.097 64.471 -6.479 2.056 -1.264 H201 BY0 38 BY0 H211 H18 H 0 0 N N N -26.742 15.549 66.075 -6.449 -0.331 -0.698 H211 BY0 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 BY0 C19 C20 DOUB Y N 1 BY0 C19 C18 SING Y N 2 BY0 C20 C21 SING Y N 3 BY0 C18 C17 DOUB Y N 4 BY0 C21 C16 DOUB Y N 5 BY0 C17 C16 SING Y N 6 BY0 C17 C13 SING Y N 7 BY0 C16 O15 SING Y N 8 BY0 C13 C1 SING N N 9 BY0 C13 C14 DOUB Y N 10 BY0 C1 C2 SING N N 11 BY0 O15 C14 SING Y N 12 BY0 C9 C6 SING N N 13 BY0 C2 N3 SING N N 14 BY0 C2 B10 SING N N 15 BY0 O11 B10 SING N N 16 BY0 N3 C4 SING N N 17 BY0 B10 O12 SING N N 18 BY0 C4 C6 SING N N 19 BY0 C4 O5 DOUB N N 20 BY0 C6 C7 SING N N 21 BY0 C7 S8 SING N N 22 BY0 C14 H141 SING N N 23 BY0 C1 H011 SING N N 24 BY0 C1 H012 SING N N 25 BY0 C2 H021 SING N N 26 BY0 N3 H031 SING N N 27 BY0 C6 H061 SING N N 28 BY0 C7 H072 SING N N 29 BY0 C7 H071 SING N N 30 BY0 S8 H081 SING N N 31 BY0 C9 H091 SING N N 32 BY0 C9 H092 SING N N 33 BY0 C9 H093 SING N N 34 BY0 O11 H111 SING N N 35 BY0 O12 H121 SING N N 36 BY0 C18 H181 SING N N 37 BY0 C19 H191 SING N N 38 BY0 C20 H201 SING N N 39 BY0 C21 H211 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 BY0 InChI InChI 1.03 "InChI=1S/C14H18BNO4S/c1-9(8-21)14(17)16-13(15(18)19)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13,18-19,21H,6,8H2,1H3,(H,16,17)/t9-,13-/m1/s1" BY0 InChIKey InChI 1.03 RHFFZKGRUWBIGC-NOZJJQNGSA-N BY0 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O" BY0 SMILES CACTVS 3.385 "C[CH](CS)C(=O)N[CH](Cc1coc2ccccc12)B(O)O" BY0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B([C@@H](Cc1coc2c1cccc2)NC(=O)[C@H](C)CS)(O)O" BY0 SMILES "OpenEye OEToolkits" 2.0.6 "B(C(Cc1coc2c1cccc2)NC(=O)C(C)CS)(O)O" # _pdbx_chem_comp_identifier.comp_id BY0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(1~{S})-2-(1-benzofuran-3-yl)-1-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]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 BY0 "Create component" 2019-03-27 PDBJ BY0 "Initial release" 2019-07-17 RCSB ##