data_KRT # _chem_comp.id KRT _chem_comp.name "(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 B O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-19 _chem_comp.pdbx_modified_date 2019-10-04 _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 191.976 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KRT _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 6S1S _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KRT O01 O1 O 0 1 N N N 80.224 41.314 118.818 -4.035 -1.583 0.002 O01 KRT 1 KRT C02 C1 C 0 1 N N N 80.524 42.375 119.455 -3.978 -0.368 -0.003 C02 KRT 2 KRT O03 O2 O 0 1 N N N 81.348 43.201 119.003 -5.114 0.360 -0.002 O03 KRT 3 KRT C04 C2 C 0 1 N N N 79.804 42.682 120.753 -2.679 0.303 -0.003 C04 KRT 4 KRT C05 C3 C 0 1 N N N 80.359 43.273 121.784 -1.543 -0.425 0.002 C05 KRT 5 KRT C06 C4 C 0 1 Y N N 79.447 43.535 122.986 -0.236 0.251 0.001 C06 KRT 6 KRT C07 C5 C 0 1 Y N N 79.545 44.736 123.626 -0.168 1.649 0.002 C07 KRT 7 KRT C08 C6 C 0 1 Y N N 78.717 44.982 124.721 1.059 2.282 0.001 C08 KRT 8 KRT C09 C7 C 0 1 Y N N 77.765 44.035 125.110 2.225 1.541 -0.000 C09 KRT 9 KRT C10 C8 C 0 1 Y N N 77.651 42.827 124.474 2.172 0.147 -0.000 C10 KRT 10 KRT B12 B1 B 0 1 N N N 76.517 41.747 124.916 3.500 -0.690 -0.001 B12 KRT 11 KRT O13 O3 O 0 1 N N N 75.374 42.267 125.519 4.756 -0.028 -0.002 O13 KRT 12 KRT O14 O4 O 0 1 N N N 76.262 40.761 123.954 3.445 -2.109 -0.001 O14 KRT 13 KRT C11 C9 C 0 1 Y N N 78.509 42.586 123.416 0.941 -0.500 0.006 C11 KRT 14 KRT H1 H1 H 0 1 N N N 81.672 42.898 118.163 -5.922 -0.171 0.002 H1 KRT 15 KRT H2 H2 H 0 1 N N N 78.766 42.395 120.834 -2.629 1.382 -0.007 H2 KRT 16 KRT H3 H3 H 0 1 N N N 81.401 43.559 121.785 -1.594 -1.504 0.006 H3 KRT 17 KRT H4 H4 H 0 1 N N N 80.250 45.482 123.291 -1.076 2.233 0.003 H4 KRT 18 KRT H5 H5 H 0 1 N N N 78.812 45.907 125.270 1.107 3.361 0.001 H5 KRT 19 KRT H6 H6 H 0 1 N N N 77.103 44.261 125.933 3.181 2.043 -0.002 H6 KRT 20 KRT H7 H7 H 0 1 N N N 75.623 42.926 126.156 5.516 -0.627 -0.003 H7 KRT 21 KRT H8 H8 H 0 1 N N N 75.594 40.168 124.277 4.313 -2.536 -0.002 H8 KRT 22 KRT H9 H9 H 0 1 N N N 78.454 41.636 122.905 0.896 -1.579 0.010 H9 KRT 23 # # 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 KRT O01 C02 DOUB N N 1 KRT O03 C02 SING N N 2 KRT C02 C04 SING N N 3 KRT C04 C05 DOUB N E 4 KRT C05 C06 SING N N 5 KRT C06 C11 DOUB Y N 6 KRT C06 C07 SING Y N 7 KRT C11 C10 SING Y N 8 KRT C07 C08 DOUB Y N 9 KRT O14 B12 SING N N 10 KRT C10 B12 SING N N 11 KRT C10 C09 DOUB Y N 12 KRT C08 C09 SING Y N 13 KRT B12 O13 SING N N 14 KRT O03 H1 SING N N 15 KRT C04 H2 SING N N 16 KRT C05 H3 SING N N 17 KRT C07 H4 SING N N 18 KRT C08 H5 SING N N 19 KRT C09 H6 SING N N 20 KRT O13 H7 SING N N 21 KRT O14 H8 SING N N 22 KRT C11 H9 SING N N 23 # # 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 KRT InChI InChI 1.03 "InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+" KRT InChIKey InChI 1.03 QCHIEOGZUMAQKI-SNAWJCMRSA-N KRT SMILES_CANONICAL CACTVS 3.385 "OB(O)c1cccc(/C=C/C(O)=O)c1" KRT SMILES CACTVS 3.385 "OB(O)c1cccc(C=CC(O)=O)c1" KRT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(c1cccc(c1)/C=C/C(=O)O)(O)O" KRT SMILES "OpenEye OEToolkits" 2.0.7 "B(c1cccc(c1)C=CC(=O)O)(O)O" # _pdbx_chem_comp_identifier.comp_id KRT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic 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 KRT "Create component" 2019-06-19 PDBE KRT "Initial release" 2019-10-09 RCSB ##