data_92N # _chem_comp.id 92N _chem_comp.name "4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 B O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-10 _chem_comp.pdbx_modified_date 2017-04-14 _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 254.046 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 92N _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 5NNO _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 92N C9 C1 C 0 1 N N N 88.329 -1.824 112.876 -3.477 0.646 -1.777 C9 92N 1 92N C7 C2 C 0 1 Y N N 89.815 -3.393 115.882 -2.338 -0.646 1.468 C7 92N 2 92N C3 C3 C 0 1 Y N N 84.497 -2.038 117.058 3.022 -1.468 -0.374 C3 92N 3 92N C4 C4 C 0 1 Y N N 85.659 -1.913 117.806 1.754 -0.946 -0.140 C4 92N 4 92N C5 C5 C 0 1 Y N N 87.633 -2.704 116.574 -0.557 -1.187 -0.043 C5 92N 5 92N C6 C6 C 0 1 Y N N 88.850 -3.298 116.864 -1.100 -1.206 1.237 C6 92N 6 92N C1 C7 C 0 1 Y N N 83.395 -0.410 118.477 3.982 0.674 0.122 C1 92N 7 92N C2 C8 C 0 1 Y N N 83.376 -1.298 117.400 4.129 -0.669 -0.246 C2 92N 8 92N C11 C9 C 0 1 Y N N 87.392 -2.187 115.306 -1.258 -0.604 -1.093 C11 92N 9 92N C12 C10 C 0 1 Y N N 85.709 -1.021 118.866 1.602 0.388 0.225 C12 92N 10 92N O O1 O 0 1 N N N 81.119 0.323 118.309 6.271 1.080 0.056 O 92N 11 92N C C11 C 0 1 N N N 82.197 0.354 118.864 5.165 1.534 0.260 C 92N 12 92N C13 C12 C 0 1 Y N N 84.586 -0.280 119.195 2.704 1.195 0.356 C13 92N 13 92N O1 O2 O 0 1 N N N 86.725 -2.793 117.633 0.661 -1.739 -0.268 O1 92N 14 92N C10 C13 C 0 1 Y N N 88.362 -2.278 114.305 -2.495 -0.043 -0.868 C10 92N 15 92N C8 C14 C 0 1 Y N N 89.592 -2.891 114.595 -3.041 -0.062 0.417 C8 92N 16 92N O3 O3 O 0 1 N N N 89.624 -2.177 112.315 -4.622 1.043 -1.023 O3 92N 17 92N B B1 B 0 1 N N N 90.413 -2.795 113.278 -4.439 0.648 0.330 B 92N 18 92N O2 O4 O 0 1 N N N 91.679 -3.194 113.035 -5.348 0.857 1.400 O2 92N 19 92N H1 H1 H 0 1 N N N 88.173 -0.736 112.824 -3.009 1.527 -2.217 H1 92N 20 92N H2 H2 H 0 1 N N N 90.760 -3.863 116.111 -2.762 -0.661 2.462 H2 92N 21 92N H3 H3 H 0 1 N N N 84.466 -2.709 116.213 3.134 -2.505 -0.653 H3 92N 22 92N H4 H4 H 0 1 N N N 89.043 -3.685 117.854 -0.552 -1.660 2.049 H4 92N 23 92N H5 H5 H 0 1 N N N 82.471 -1.411 116.822 5.113 -1.076 -0.427 H5 92N 24 92N H6 H6 H 0 1 N N N 86.446 -1.711 115.093 -0.832 -0.591 -2.085 H6 92N 25 92N H7 H7 H 0 1 N N N 86.621 -0.904 119.433 0.616 0.789 0.405 H7 92N 26 92N H8 H8 H 0 1 N N N 82.287 1.003 119.723 5.049 2.570 0.542 H8 92N 27 92N H9 H9 H 0 1 N N N 84.632 0.412 120.023 2.585 2.230 0.639 H9 92N 28 92N H10 H10 H 0 1 N N N 91.911 -2.985 112.138 -6.160 1.315 1.143 H10 92N 29 92N H11 H11 H 0 1 N N N 87.523 -2.337 112.330 -3.783 -0.038 -2.569 H11 92N 30 # 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 92N O3 C9 SING N N 1 92N O3 B SING N N 2 92N C9 C10 SING N N 3 92N O2 B SING N N 4 92N B C8 SING N N 5 92N C10 C8 DOUB Y N 6 92N C10 C11 SING Y N 7 92N C8 C7 SING Y N 8 92N C11 C5 DOUB Y N 9 92N C7 C6 DOUB Y N 10 92N C5 C6 SING Y N 11 92N C5 O1 SING N N 12 92N C3 C2 DOUB Y N 13 92N C3 C4 SING Y N 14 92N C2 C1 SING Y N 15 92N O1 C4 SING N N 16 92N C4 C12 DOUB Y N 17 92N O C DOUB N N 18 92N C1 C SING N N 19 92N C1 C13 DOUB Y N 20 92N C12 C13 SING Y N 21 92N C9 H1 SING N N 22 92N C7 H2 SING N N 23 92N C3 H3 SING N N 24 92N C6 H4 SING N N 25 92N C2 H5 SING N N 26 92N C11 H6 SING N N 27 92N C12 H7 SING N N 28 92N C H8 SING N N 29 92N C13 H9 SING N N 30 92N O2 H10 SING N N 31 92N C9 H11 SING N N 32 # 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 92N InChI InChI 1.03 "InChI=1S/C14H11BO4/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-8,17H,9H2" 92N InChIKey InChI 1.03 HSAPOLFXQLNVEC-UHFFFAOYSA-N 92N SMILES_CANONICAL CACTVS 3.385 "OB1OCc2cc(Oc3ccc(C=O)cc3)ccc12" 92N SMILES CACTVS 3.385 "OB1OCc2cc(Oc3ccc(C=O)cc3)ccc12" 92N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B1(c2ccc(cc2CO1)Oc3ccc(cc3)C=O)O" 92N SMILES "OpenEye OEToolkits" 2.0.6 "B1(c2ccc(cc2CO1)Oc3ccc(cc3)C=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 92N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 92N "Create component" 2017-04-10 EBI 92N "Initial release" 2017-04-19 RCSB #