data_H4D # _chem_comp.id H4D _chem_comp.name "3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 B N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 305.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H4D _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 5QGN _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 H4D N1 N1 N 0 1 N N N 40.116 -41.035 70.154 -0.285 1.273 0.922 N1 H4D 1 H4D C4 C1 C 0 1 Y N N 42.138 -41.829 74.517 -4.489 -0.495 0.962 C4 H4D 2 H4D C5 C2 C 0 1 Y N N 42.785 -40.853 75.314 -5.533 -1.036 0.233 C5 H4D 3 H4D C6 C3 C 0 1 Y N N 42.927 -39.657 74.701 -5.799 -0.412 -0.916 C6 H4D 4 H4D C7 C4 C 0 1 Y N N 39.320 -40.231 69.299 0.920 0.655 0.567 C7 H4D 5 H4D C8 C5 C 0 1 Y N N 38.371 -39.337 69.781 2.052 1.424 0.337 C8 H4D 6 H4D C10 C6 C 0 1 Y N N 37.839 -38.678 67.529 3.319 -0.572 -0.138 C10 H4D 7 H4D C13 C7 C 0 1 Y N N 39.528 -40.331 67.924 0.982 -0.726 0.453 C13 H4D 8 H4D O1 O1 O 0 1 N N N 39.016 -40.840 72.124 -1.467 -0.207 -0.232 O1 H4D 9 H4D C1 C8 C 0 1 N N N 39.979 -41.237 71.481 -1.457 0.746 0.519 C1 H4D 10 H4D C2 C9 C 0 1 N N N 41.109 -42.017 72.139 -2.756 1.339 1.001 C2 H4D 11 H4D C3 C10 C 0 1 Y N N 41.810 -41.306 73.266 -3.910 0.571 0.408 C3 H4D 12 H4D S1 S1 S 0 1 Y N N 42.365 -39.704 73.108 -4.691 0.938 -1.124 S1 H4D 13 H4D C9 C11 C 0 1 Y N N 37.613 -38.558 68.903 3.253 0.812 -0.016 C9 H4D 14 H4D B1 B1 B 0 1 N N N 36.567 -37.549 69.467 4.529 1.686 -0.289 B1 H4D 15 H4D O2 O2 O 0 1 N N N 36.382 -36.358 68.853 4.461 3.099 -0.166 O2 H4D 16 H4D O3 O3 O 0 1 N N N 35.867 -37.798 70.597 5.750 1.063 -0.660 O3 H4D 17 H4D C11 C12 C 0 1 Y N N 38.782 -39.569 67.037 2.184 -1.345 0.105 C11 H4D 18 H4D C12 C13 C 0 1 N N N 39.025 -39.664 65.554 2.250 -2.816 -0.022 C12 H4D 19 H4D O4 O4 O 0 1 N N N 39.039 -38.598 64.911 1.260 -3.488 0.190 O4 H4D 20 H4D O5 O5 O 0 1 N N N 39.232 -40.787 65.051 3.406 -3.411 -0.373 O5 H4D 21 H4D H1 H1 H 0 1 N N N 40.877 -41.514 69.717 -0.276 2.080 1.461 H1 H4D 22 H4D H2 H2 H 0 1 N N N 41.927 -42.840 74.834 -4.170 -0.903 1.910 H2 H4D 23 H4D H3 H3 H 0 1 N N N 43.132 -41.047 76.318 -6.091 -1.898 0.568 H3 H4D 24 H4D H4 H4 H 0 1 N N N 43.347 -38.780 75.171 -6.576 -0.694 -1.612 H4 H4D 25 H4D H5 H5 H 0 1 N N N 38.218 -39.243 70.846 2.001 2.499 0.430 H5 H4D 26 H4D H6 H6 H 0 1 N N N 37.272 -38.069 66.841 4.247 -1.047 -0.420 H6 H4D 27 H4D H7 H7 H 0 1 N N N 40.278 -41.009 67.545 0.100 -1.322 0.633 H7 H4D 28 H4D H8 H8 H 0 1 N N N 40.690 -42.953 72.536 -2.801 1.281 2.088 H8 H4D 29 H4D H9 H9 H 0 1 N N N 41.857 -42.249 71.366 -2.816 2.382 0.690 H9 H4D 30 H4D H10 H10 H 0 1 N N N 35.716 -35.863 69.316 5.296 3.550 -0.354 H10 H4D 31 H4D H11 H11 H 0 1 N N N 39.397 -40.692 64.120 3.400 -4.375 -0.444 H11 H4D 32 H4D H12 H12 H 0 1 N N N 36.089 -38.662 70.924 6.478 1.682 -0.808 H12 H4D 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 H4D O4 C12 DOUB N N 1 H4D O5 C12 SING N N 2 H4D C12 C11 SING N N 3 H4D C11 C10 DOUB Y N 4 H4D C11 C13 SING Y N 5 H4D C10 C9 SING Y N 6 H4D C13 C7 DOUB Y N 7 H4D O2 B1 SING N N 8 H4D C9 B1 SING N N 9 H4D C9 C8 DOUB Y N 10 H4D C7 C8 SING Y N 11 H4D C7 N1 SING N N 12 H4D B1 O3 SING N N 13 H4D N1 C1 SING N N 14 H4D C1 O1 DOUB N N 15 H4D C1 C2 SING N N 16 H4D C2 C3 SING N N 17 H4D S1 C3 SING Y N 18 H4D S1 C6 SING Y N 19 H4D C3 C4 DOUB Y N 20 H4D C4 C5 SING Y N 21 H4D C6 C5 DOUB Y N 22 H4D N1 H1 SING N N 23 H4D C4 H2 SING N N 24 H4D C5 H3 SING N N 25 H4D C6 H4 SING N N 26 H4D C8 H5 SING N N 27 H4D C10 H6 SING N N 28 H4D C13 H7 SING N N 29 H4D C2 H8 SING N N 30 H4D C2 H9 SING N N 31 H4D O2 H10 SING N N 32 H4D O5 H11 SING N N 33 H4D O3 H12 SING N N 34 # # 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 H4D SMILES ACDLabs 12.01 "N(C(=O)Cc1cccs1)c2cc(cc(c2)C(=O)O)B(O)O" H4D InChI InChI 1.03 "InChI=1S/C13H12BNO5S/c16-12(7-11-2-1-3-21-11)15-10-5-8(13(17)18)4-9(6-10)14(19)20/h1-6,19-20H,7H2,(H,15,16)(H,17,18)" H4D InChIKey InChI 1.03 CFVZHOLBBPQSIQ-UHFFFAOYSA-N H4D SMILES_CANONICAL CACTVS 3.385 "OB(O)c1cc(NC(=O)Cc2sccc2)cc(c1)C(O)=O" H4D SMILES CACTVS 3.385 "OB(O)c1cc(NC(=O)Cc2sccc2)cc(c1)C(O)=O" H4D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1cc(cc(c1)NC(=O)Cc2cccs2)C(=O)O)(O)O" H4D SMILES "OpenEye OEToolkits" 2.0.6 "B(c1cc(cc(c1)NC(=O)Cc2cccs2)C(=O)O)(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 H4D "SYSTEMATIC NAME" ACDLabs 12.01 "3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid" H4D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(dihydroxyboranyl)-5-(2-thiophen-2-ylethanoylamino)benzoic 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 H4D "Create component" 2018-06-11 RCSB H4D "Other modification" 2018-06-14 RCSB H4D "Initial release" 2019-03-27 RCSB ##