data_BX9 # _chem_comp.id BX9 _chem_comp.name "[(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 B F N O3 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 271.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BX9 _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 6JN4 _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 BX9 C1 C1 C 0 1 N N R 125.926 -61.197 124.806 -0.640 -0.877 0.499 C1 BX9 1 BX9 N2 N1 N 0 1 N N N 124.862 -61.905 125.475 0.495 -0.265 -0.195 N2 BX9 2 BX9 C3 C2 C 0 1 N N N 125.107 -63.175 126.074 1.686 -0.154 0.427 C3 BX9 3 BX9 O4 O1 O 0 1 N N N 126.223 -63.603 126.092 1.817 -0.561 1.562 O4 BX9 4 BX9 C5 C3 C 0 1 N N S 123.867 -63.884 126.657 2.854 0.475 -0.287 C5 BX9 5 BX9 C6 C4 C 0 1 N N N 123.318 -64.970 125.678 4.075 0.477 0.635 C6 BX9 6 BX9 S7 S1 S 0 1 N N N 121.731 -64.639 124.782 5.437 1.366 -0.167 S7 BX9 7 BX9 C8 C5 C 0 1 N N N 124.272 -64.401 128.029 3.171 -0.326 -1.551 C8 BX9 8 BX9 B9 B1 B 0 1 N N N 125.619 -59.661 124.936 -0.882 -2.322 -0.066 B9 BX9 9 BX9 O10 O2 O 0 1 N N N 124.443 -59.178 124.479 -0.557 -2.620 -1.415 O10 BX9 10 BX9 O11 O3 O 0 1 N N N 126.137 -59.105 126.044 -1.427 -3.330 0.773 O11 BX9 11 BX9 C12 C6 C 0 1 Y N N 125.847 -61.784 123.410 -1.873 -0.039 0.281 C12 BX9 12 BX9 C13 C7 C 0 1 Y N N 124.615 -62.040 122.865 -3.072 -0.646 -0.044 C13 BX9 13 BX9 C14 C8 C 0 1 Y N N 124.469 -62.559 121.588 -4.204 0.121 -0.244 C14 BX9 14 BX9 C15 C9 C 0 1 Y N N 125.584 -62.880 120.852 -4.137 1.498 -0.119 C15 BX9 15 BX9 C16 C10 C 0 1 Y N N 126.828 -62.661 121.407 -2.936 2.105 0.207 C16 BX9 16 BX9 C17 C11 C 0 1 Y N N 126.964 -62.107 122.665 -1.807 1.335 0.411 C17 BX9 17 BX9 F18 F1 F 0 1 N N N 125.429 -63.412 119.611 -5.242 2.250 -0.320 F18 BX9 18 BX9 H1 H1 H 0 1 N N N 126.904 -61.418 125.259 -0.425 -0.936 1.566 H1 BX9 19 BX9 H2 H2 H 0 1 N N N 123.948 -61.503 125.519 0.391 0.060 -1.103 H2 BX9 20 BX9 H3 H3 H 0 1 N N N 123.079 -63.129 126.794 2.603 1.500 -0.560 H3 BX9 21 BX9 H4 H4 H 0 1 N N N 123.174 -65.890 126.263 3.821 0.972 1.573 H4 BX9 22 BX9 H5 H5 H 0 1 N N N 124.092 -65.139 124.915 4.379 -0.550 0.837 H5 BX9 23 BX9 H6 H6 H 0 1 N N N 121.586 -65.723 124.079 6.425 1.289 0.742 H6 BX9 24 BX9 H7 H7 H 0 1 N N N 124.643 -63.566 128.641 4.016 0.129 -2.068 H7 BX9 25 BX9 H8 H8 H 0 1 N N N 123.400 -64.857 128.521 3.422 -1.351 -1.278 H8 BX9 26 BX9 H9 H9 H 0 1 N N N 125.066 -65.155 127.917 2.301 -0.328 -2.208 H9 BX9 27 BX9 H10 H10 H 0 1 N N N 124.406 -58.240 124.628 -0.192 -1.871 -1.907 H10 BX9 28 BX9 H11 H11 H 0 1 N N N 123.731 -61.831 123.449 -3.124 -1.720 -0.142 H11 BX9 29 BX9 H12 H12 H 0 1 N N N 123.483 -62.710 121.173 -5.140 -0.353 -0.499 H12 BX9 30 BX9 H13 H13 H 0 1 N N N 127.712 -62.928 120.847 -2.882 3.180 0.305 H13 BX9 31 BX9 H14 H14 H 0 1 N N N 127.949 -61.925 123.068 -0.869 1.809 0.665 H14 BX9 32 BX9 H15 H15 H 0 1 N N N 126.958 -59.531 126.258 -1.616 -3.033 1.673 H15 BX9 33 # # 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 BX9 F18 C15 SING N N 1 BX9 C15 C16 DOUB Y N 2 BX9 C15 C14 SING Y N 3 BX9 C16 C17 SING Y N 4 BX9 C14 C13 DOUB Y N 5 BX9 C17 C12 DOUB Y N 6 BX9 C13 C12 SING Y N 7 BX9 C12 C1 SING N N 8 BX9 O10 B9 SING N N 9 BX9 S7 C6 SING N N 10 BX9 C1 B9 SING N N 11 BX9 C1 N2 SING N N 12 BX9 B9 O11 SING N N 13 BX9 N2 C3 SING N N 14 BX9 C6 C5 SING N N 15 BX9 C3 O4 DOUB N N 16 BX9 C3 C5 SING N N 17 BX9 C5 C8 SING N N 18 BX9 C1 H1 SING N N 19 BX9 N2 H2 SING N N 20 BX9 C5 H3 SING N N 21 BX9 C6 H4 SING N N 22 BX9 C6 H5 SING N N 23 BX9 S7 H6 SING N N 24 BX9 C8 H7 SING N N 25 BX9 C8 H8 SING N N 26 BX9 C8 H9 SING N N 27 BX9 O10 H10 SING N N 28 BX9 C13 H11 SING N N 29 BX9 C14 H12 SING N N 30 BX9 C16 H13 SING N N 31 BX9 C17 H14 SING N N 32 BX9 O11 H15 SING N N 33 # # 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 BX9 InChI InChI 1.03 "InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10+/m1/s1" BX9 InChIKey InChI 1.03 CDDJMEDWZMPIRW-XCBNKYQSSA-N BX9 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccc(F)cc1" BX9 SMILES CACTVS 3.385 "C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1" BX9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B([C@H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O" BX9 SMILES "OpenEye OEToolkits" 2.0.6 "B(C(c1ccc(cc1)F)NC(=O)C(C)CS)(O)O" # _pdbx_chem_comp_identifier.comp_id BX9 _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 "[(~{R})-(4-fluorophenyl)-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]methyl]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 BX9 "Create component" 2019-03-27 PDBJ BX9 "Initial release" 2019-07-17 RCSB ##