data_HD5 # _chem_comp.id HD5 _chem_comp.name "[5-(aminomethyl)-1-benzothiophen-2-yl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 B N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-03 _chem_comp.pdbx_modified_date 2019-04-19 _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 207.057 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HD5 _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 6Q35 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HD5 C14 C1 C 0 1 N N N 37.027 -14.289 -25.874 4.160 -0.826 -0.428 C14 HD5 1 HD5 C13 C2 C 0 1 Y N N 34.578 -15.256 -26.249 2.714 1.204 -0.172 C13 HD5 2 HD5 C12 C3 C 0 1 Y N N 33.616 -16.416 -26.186 1.486 1.807 -0.047 C12 HD5 3 HD5 C11 C4 C 0 1 Y N N 34.125 -17.799 -25.723 0.320 1.033 -0.039 C11 HD5 4 HD5 C01 C5 C 0 1 Y N N 36.015 -15.430 -25.832 2.806 -0.178 -0.291 C01 HD5 5 HD5 C02 C6 C 0 1 Y N N 36.496 -16.770 -25.385 1.688 -0.950 -0.287 C02 HD5 6 HD5 C03 C7 C 0 1 Y N N 35.518 -17.947 -25.345 0.407 -0.360 -0.159 C03 HD5 7 HD5 C04 C8 C 0 1 Y N N 35.800 -19.452 -24.906 -0.851 -0.982 -0.134 C04 HD5 8 HD5 C05 C9 C 0 1 Y N N 34.530 -20.154 -25.032 -1.898 -0.163 -0.003 C05 HD5 9 HD5 B06 B1 B 0 1 N N N 34.390 -21.782 -24.704 -3.396 -0.630 0.050 B06 HD5 10 HD5 O07 O1 O 0 1 N N N 35.936 -22.249 -24.283 -3.713 -2.011 -0.044 O07 HD5 11 HD5 O09 O2 O 0 1 N N N 34.357 -22.379 -26.254 -4.433 0.329 0.192 O09 HD5 12 HD5 S10 S1 S 0 1 Y N N 33.407 -19.177 -25.538 -1.369 1.507 0.103 S10 HD5 13 HD5 N15 N1 N 0 1 N N N 38.351 -14.833 -25.787 4.684 -1.150 0.905 N15 HD5 14 HD5 H1 H1 H 0 1 N N N 36.918 -13.734 -26.818 4.067 -1.740 -1.014 H1 HD5 15 HD5 H2 H2 H 0 1 N N N 36.851 -13.610 -25.027 4.842 -0.140 -0.930 H2 HD5 16 HD5 H3 H3 H 0 1 N N N 34.234 -14.293 -26.596 3.611 1.806 -0.181 H3 HD5 17 HD5 H4 H4 H 0 1 N N N 32.581 -16.281 -26.462 1.420 2.881 0.046 H4 HD5 18 HD5 H5 H5 H 0 1 N N N 37.526 -16.908 -25.092 1.777 -2.023 -0.381 H5 HD5 19 HD5 H6 H6 H 0 1 N N N 36.742 -19.868 -24.581 -0.965 -2.053 -0.216 H6 HD5 20 HD5 H7 H7 H 0 1 N N N 36.119 -21.973 -23.393 -4.660 -2.201 -0.002 H7 HD5 21 HD5 H8 H8 H 0 1 N N N 34.277 -23.325 -26.228 -5.321 -0.054 0.215 H8 HD5 22 HD5 H9 H9 H 0 1 N N N 39.020 -14.090 -25.814 5.592 -1.586 0.840 H9 HD5 23 HD5 H10 H10 H 0 1 N N N 38.448 -15.338 -24.929 4.719 -0.328 1.490 H10 HD5 24 # # 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 HD5 O09 B06 SING N N 1 HD5 C13 C12 DOUB Y N 2 HD5 C13 C01 SING Y N 3 HD5 C12 C11 SING Y N 4 HD5 C14 C01 SING N N 5 HD5 C14 N15 SING N N 6 HD5 C01 C02 DOUB Y N 7 HD5 C11 S10 SING Y N 8 HD5 C11 C03 DOUB Y N 9 HD5 S10 C05 SING Y N 10 HD5 C02 C03 SING Y N 11 HD5 C03 C04 SING Y N 12 HD5 C05 C04 DOUB Y N 13 HD5 C05 B06 SING N N 14 HD5 B06 O07 SING N N 15 HD5 C14 H1 SING N N 16 HD5 C14 H2 SING N N 17 HD5 C13 H3 SING N N 18 HD5 C12 H4 SING N N 19 HD5 C02 H5 SING N N 20 HD5 C04 H6 SING N N 21 HD5 O07 H7 SING N N 22 HD5 O09 H8 SING N N 23 HD5 N15 H9 SING N N 24 HD5 N15 H10 SING N N 25 # # 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 HD5 InChI InChI 1.03 "InChI=1S/C9H10BNO2S/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4,12-13H,5,11H2" HD5 InChIKey InChI 1.03 AMRAXCBFZWIMEQ-UHFFFAOYSA-N HD5 SMILES_CANONICAL CACTVS 3.385 "NCc1ccc2sc(cc2c1)B(O)O" HD5 SMILES CACTVS 3.385 "NCc1ccc2sc(cc2c1)B(O)O" HD5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1cc2cc(ccc2s1)CN)(O)O" HD5 SMILES "OpenEye OEToolkits" 2.0.6 "B(c1cc2cc(ccc2s1)CN)(O)O" # _pdbx_chem_comp_identifier.comp_id HD5 _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 "[5-(aminomethyl)-1-benzothiophen-2-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 HD5 "Create component" 2018-12-03 EBI HD5 "Initial release" 2019-04-24 RCSB ##