data_XBS # _chem_comp.id XBS _chem_comp.name "3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 B O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-07 _chem_comp.pdbx_modified_date 2017-09-22 _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 268.072 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XBS _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 5U4C _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 XBS C01 C1 C 0 1 Y N N 21.484 87.025 85.194 -4.717 1.227 0.000 C01 XBS 1 XBS C02 C2 C 0 1 Y N N 21.663 85.709 85.582 -4.384 -0.130 -0.001 C02 XBS 2 XBS C03 C3 C 0 1 Y N N 21.682 85.378 86.928 -3.045 -0.516 -0.001 C03 XBS 3 XBS C04 C4 C 0 1 Y N N 21.505 86.378 87.874 -2.046 0.458 -0.001 C04 XBS 4 XBS C05 C5 C 0 1 Y N N 21.341 87.693 87.475 -2.395 1.812 0.000 C05 XBS 5 XBS C06 C6 C 0 1 Y N N 21.322 88.023 86.136 -3.723 2.186 0.001 C06 XBS 6 XBS C07 C7 C 0 1 N N N 21.532 86.099 89.359 -0.627 0.060 -0.001 C07 XBS 7 XBS C08 C8 C 0 1 N N N 22.395 85.268 89.954 0.334 1.000 -0.000 C08 XBS 8 XBS C09 C9 C 0 1 Y N N 22.501 84.989 91.437 1.752 0.603 -0.000 C09 XBS 9 XBS C10 C10 C 0 1 Y N N 23.612 84.301 91.893 2.753 1.581 -0.000 C10 XBS 10 XBS C11 C11 C 0 1 Y N N 23.766 84.041 93.242 4.068 1.211 0.000 C11 XBS 11 XBS C12 C12 C 0 1 Y N N 22.811 84.477 94.143 4.413 -0.142 0.000 C12 XBS 12 XBS C13 C13 C 0 1 Y N N 21.700 85.175 93.694 3.415 -1.119 -0.000 C13 XBS 13 XBS C14 C14 C 0 1 Y N N 21.547 85.438 92.338 2.099 -0.753 0.005 C14 XBS 14 XBS C15 C15 C 0 1 N N N 21.840 84.657 84.513 -5.449 -1.154 -0.000 C15 XBS 15 XBS O01 O1 O 0 1 N N N 24.285 83.699 96.217 6.940 0.427 -0.001 O01 XBS 16 XBS O02 O2 O 0 1 N N N 21.924 84.309 96.658 6.277 -1.942 -0.001 O02 XBS 17 XBS O03 O3 O 0 1 N N N 22.147 83.467 84.814 -6.743 -0.780 0.001 O03 XBS 18 XBS O04 O4 O 0 1 N N N 21.682 84.983 83.305 -5.158 -2.333 -0.001 O04 XBS 19 XBS B01 B1 B 0 1 N N N 23.013 84.148 95.747 5.925 -0.566 -0.000 B01 XBS 20 XBS H1 H1 H 0 1 N N N 21.471 87.275 84.143 -5.755 1.526 -0.004 H1 XBS 21 XBS H2 H2 H 0 1 N N N 21.833 84.354 87.237 -2.782 -1.563 -0.001 H2 XBS 22 XBS H3 H3 H 0 1 N N N 21.227 88.468 88.219 -1.623 2.568 0.001 H3 XBS 23 XBS H4 H4 H 0 1 N N N 21.182 89.049 85.828 -3.987 3.233 0.001 H4 XBS 24 XBS H5 H5 H 0 1 N N N 20.807 86.604 89.981 -0.359 -0.986 -0.001 H5 XBS 25 XBS H6 H6 H 0 1 N N N 23.086 84.743 89.311 0.067 2.046 -0.000 H6 XBS 26 XBS H7 H7 H 0 1 N N N 24.362 83.966 91.192 2.486 2.627 -0.001 H7 XBS 27 XBS H8 H8 H 0 1 N N N 24.631 83.498 93.592 4.840 1.965 0.001 H8 XBS 28 XBS H9 H9 H 0 1 N N N 20.954 85.514 94.398 3.684 -2.165 -0.001 H9 XBS 29 XBS H10 H10 H 0 1 N N N 20.688 85.990 91.987 1.328 -1.508 0.009 H10 XBS 30 XBS H11 H11 H 0 1 N N N 24.243 83.553 97.155 7.839 0.070 -0.001 H11 XBS 31 XBS H12 H12 H 0 1 N N N 22.208 84.079 97.535 7.230 -2.104 -0.001 H12 XBS 32 XBS H13 H13 H 0 1 N N N 22.220 82.948 84.022 -7.404 -1.486 0.001 H13 XBS 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 XBS O04 C15 DOUB N N 1 XBS C15 O03 SING N N 2 XBS C15 C02 SING N N 3 XBS C01 C02 DOUB Y N 4 XBS C01 C06 SING Y N 5 XBS C02 C03 SING Y N 6 XBS C06 C05 DOUB Y N 7 XBS C03 C04 DOUB Y N 8 XBS C05 C04 SING Y N 9 XBS C04 C07 SING N N 10 XBS C07 C08 DOUB N E 11 XBS C08 C09 SING N N 12 XBS C09 C10 DOUB Y N 13 XBS C09 C14 SING Y N 14 XBS C10 C11 SING Y N 15 XBS C14 C13 DOUB Y N 16 XBS C11 C12 DOUB Y N 17 XBS C13 C12 SING Y N 18 XBS C12 B01 SING N N 19 XBS B01 O01 SING N N 20 XBS B01 O02 SING N N 21 XBS C01 H1 SING N N 22 XBS C03 H2 SING N N 23 XBS C05 H3 SING N N 24 XBS C06 H4 SING N N 25 XBS C07 H5 SING N N 26 XBS C08 H6 SING N N 27 XBS C10 H7 SING N N 28 XBS C11 H8 SING N N 29 XBS C13 H9 SING N N 30 XBS C14 H10 SING N N 31 XBS O01 H11 SING N N 32 XBS O02 H12 SING N N 33 XBS O03 H13 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 XBS SMILES ACDLabs 12.01 "c2c(cc(\C=C\c1ccc(B(O)O)cc1)cc2)C(O)=O" XBS InChI InChI 1.03 "InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+" XBS InChIKey InChI 1.03 YDRUKHFGOZJRHC-SNAWJCMRSA-N XBS SMILES_CANONICAL CACTVS 3.385 "OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)cc1" XBS SMILES CACTVS 3.385 "OB(O)c1ccc(C=Cc2cccc(c2)C(O)=O)cc1" XBS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccc(cc1)/C=C/c2cccc(c2)C(=O)O)(O)O" XBS SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccc(cc1)C=Cc2cccc(c2)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 XBS "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid" XBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(~{E})-2-[4-(dihydroxyboranyl)phenyl]ethenyl]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 XBS "Create component" 2016-12-07 RCSB XBS "Initial release" 2017-09-27 RCSB #