data_1WU # _chem_comp.id 1WU _chem_comp.name "6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 B F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaborol-1(3H)-ol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 273.067 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1WU _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 4L6Q _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 1WU F7 F7 F 0 1 N N N -3.012 -36.184 -41.732 2.888 -2.262 -1.428 F7 1WU 1 1WU C3 C3 C 0 1 Y N N -4.046 -36.052 -42.571 2.746 -1.174 -0.639 C3 1WU 2 1WU C5 C5 C 0 1 Y N N -4.484 -37.113 -43.353 3.852 -0.421 -0.292 C5 1WU 3 1WU C6 C6 C 0 1 Y N N -5.575 -36.950 -44.224 3.706 0.692 0.516 C6 1WU 4 1WU C8 C8 C 0 1 N N N -6.102 -38.162 -45.138 4.913 1.512 0.892 C8 1WU 5 1WU N9 N9 N 0 1 N N N -5.030 -38.703 -46.063 5.119 2.568 -0.108 N9 1WU 6 1WU C4 C4 C 0 1 Y N N -6.190 -35.679 -44.268 2.455 1.054 0.978 C4 1WU 7 1WU C2 C2 C 0 1 Y N N -5.725 -34.611 -43.473 1.345 0.305 0.635 C2 1WU 8 1WU C1 C1 C 0 1 Y N N -4.650 -34.822 -42.616 1.487 -0.808 -0.180 C1 1WU 9 1WU O10 O10 O 0 1 N N N -4.106 -33.871 -41.795 0.397 -1.546 -0.519 O10 1WU 10 1WU C15 C15 C 0 1 Y N N -4.797 -32.911 -41.063 -0.814 -1.150 -0.047 C15 1WU 11 1WU C13 C13 C 0 1 Y N N -4.223 -31.634 -40.981 -1.590 -0.267 -0.783 C13 1WU 12 1WU C16 C16 C 0 1 Y N N -6.019 -33.149 -40.387 -1.278 -1.633 1.169 C16 1WU 13 1WU C14 C14 C 0 1 Y N N -6.642 -32.110 -39.654 -2.510 -1.234 1.655 C14 1WU 14 1WU C12 C12 C 0 1 Y N N -6.036 -30.866 -39.603 -3.287 -0.351 0.932 C12 1WU 15 1WU C18 C18 C 0 1 N N N -6.501 -29.603 -38.906 -4.641 0.255 1.191 C18 1WU 16 1WU O19 O19 O 0 1 N N N -5.556 -28.566 -39.203 -4.989 1.115 0.108 O19 1WU 17 1WU B17 B17 B 0 1 N N N -4.451 -29.167 -40.028 -3.934 1.102 -0.844 B17 1WU 18 1WU C11 C11 C 0 1 Y N N -4.870 -30.657 -40.251 -2.828 0.133 -0.293 C11 1WU 19 1WU O20 O20 O 0 1 N N N -3.220 -28.507 -40.553 -3.890 1.826 -2.065 O20 1WU 20 1WU H1 H1 H 0 1 N N N -3.984 -38.068 -43.291 4.831 -0.702 -0.652 H1 1WU 21 1WU H2 H2 H 0 1 N N N -6.945 -37.803 -45.747 4.754 1.964 1.871 H2 1WU 22 1WU H3 H3 H 0 1 N N N -6.444 -38.976 -44.481 5.793 0.869 0.928 H3 1WU 23 1WU H4 H4 H 0 1 N N N -5.406 -39.452 -46.608 4.293 3.139 -0.206 H4 1WU 24 1WU H5 H5 H 0 1 N N N -4.716 -37.974 -46.671 5.923 3.132 0.123 H5 1WU 25 1WU H7 H7 H 0 1 N N N -7.034 -35.522 -44.924 2.344 1.924 1.609 H7 1WU 26 1WU H8 H8 H 0 1 N N N -6.198 -33.642 -43.529 0.368 0.589 0.997 H8 1WU 27 1WU H9 H9 H 0 1 N N N -3.290 -31.418 -41.481 -1.235 0.108 -1.731 H9 1WU 28 1WU H10 H10 H 0 1 N N N -6.477 -34.126 -40.431 -0.674 -2.323 1.739 H10 1WU 29 1WU H11 H11 H 0 1 N N N -7.577 -32.285 -39.142 -2.865 -1.613 2.602 H11 1WU 30 1WU H12 H12 H 0 1 N N N -7.498 -29.318 -39.274 -5.384 -0.538 1.280 H12 1WU 31 1WU H13 H13 H 0 1 N N N -3.211 -27.595 -40.288 -4.673 2.369 -2.229 H13 1WU 32 1WU H6 H6 H 0 1 N N N -6.545 -29.770 -37.820 -4.610 0.830 2.117 H6 1WU 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 1WU N9 C8 SING N N 1 1WU C8 C6 SING N N 2 1WU C4 C6 DOUB Y N 3 1WU C4 C2 SING Y N 4 1WU C6 C5 SING Y N 5 1WU C2 C1 DOUB Y N 6 1WU C5 C3 DOUB Y N 7 1WU C1 C3 SING Y N 8 1WU C1 O10 SING N N 9 1WU C3 F7 SING N N 10 1WU O10 C15 SING N N 11 1WU C15 C13 DOUB Y N 12 1WU C15 C16 SING Y N 13 1WU C13 C11 SING Y N 14 1WU O20 B17 SING N N 15 1WU C16 C14 DOUB Y N 16 1WU C11 B17 SING N N 17 1WU C11 C12 DOUB Y N 18 1WU B17 O19 SING N N 19 1WU C14 C12 SING Y N 20 1WU C12 C18 SING N N 21 1WU O19 C18 SING N N 22 1WU C5 H1 SING N N 23 1WU C8 H2 SING N N 24 1WU C8 H3 SING N N 25 1WU N9 H4 SING N N 26 1WU N9 H5 SING N N 27 1WU C4 H7 SING N N 28 1WU C2 H8 SING N N 29 1WU C13 H9 SING N N 30 1WU C16 H10 SING N N 31 1WU C14 H11 SING N N 32 1WU C18 H12 SING N N 33 1WU O20 H13 SING N N 34 1WU C18 H6 SING N N 35 # # 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 1WU SMILES ACDLabs 12.01 "Fc3cc(ccc3Oc2ccc1c(B(O)OC1)c2)CN" 1WU InChI InChI 1.03 "InChI=1S/C14H13BFNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,7-8,17H2" 1WU InChIKey InChI 1.03 TUWUQFIFQVYZSK-UHFFFAOYSA-N 1WU SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1" 1WU SMILES CACTVS 3.385 "NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1" 1WU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O" 1WU SMILES "OpenEye OEToolkits" 1.7.6 "B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)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 1WU "SYSTEMATIC NAME" ACDLabs 12.01 "6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol" 1WU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[3-fluoranyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1WU "Create component" 2013-07-12 RCSB 1WU "Initial release" 2013-10-02 RCSB 1WU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1WU _pdbx_chem_comp_synonyms.name "6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaborol-1(3H)-ol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##