data_BXZ # _chem_comp.id BXZ _chem_comp.name "4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 Br N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 322.111 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BXZ _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 3BM9 _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 BXZ C1 C1 C 0 1 Y N N -0.872 37.473 26.817 3.308 -1.876 -0.874 C1 BXZ 1 BXZ C2 C2 C 0 1 Y N N -0.270 36.418 26.115 2.185 -1.124 -0.678 C2 BXZ 2 BXZ C3 C3 C 0 1 Y N N 0.875 35.809 26.664 2.269 0.082 0.019 C3 BXZ 3 BXZ C4 C4 C 0 1 Y N N 1.360 36.274 27.871 3.507 0.521 0.516 C4 BXZ 4 BXZ C5 C5 C 0 1 Y N N 0.799 37.311 28.598 4.640 -0.254 0.309 C5 BXZ 5 BXZ C6 C6 C 0 1 Y N N -0.337 37.899 28.034 4.539 -1.447 -0.384 C6 BXZ 6 BXZ O1 O1 O 0 1 N N N -0.921 38.926 28.728 5.647 -2.206 -0.587 O1 BXZ 7 BXZ O2 O2 O 0 1 Y N N 2.460 35.552 28.213 3.294 1.699 1.137 O2 BXZ 8 BXZ N1 N1 N 0 1 Y N N 2.716 34.596 27.242 1.925 2.039 1.051 N1 BXZ 9 BXZ C7 C7 C 0 1 Y N N 1.763 34.752 26.314 1.283 1.107 0.397 C7 BXZ 10 BXZ C8 C8 C 0 1 Y N N 1.688 33.947 25.106 -0.166 1.087 0.092 C8 BXZ 11 BXZ C9 C9 C 0 1 Y N N 0.447 33.438 24.713 -0.911 -0.071 0.311 C9 BXZ 12 BXZ C10 C10 C 0 1 Y N N 0.366 32.671 23.552 -2.260 -0.087 0.027 C10 BXZ 13 BXZ C11 C11 C 0 1 Y N N 1.483 32.404 22.782 -2.881 1.049 -0.479 C11 BXZ 14 BXZ C12 C12 C 0 1 Y N N 2.720 32.908 23.158 -2.147 2.205 -0.701 C12 BXZ 15 BXZ C13 C13 C 0 1 Y N N 2.814 33.678 24.319 -0.794 2.232 -0.412 C13 BXZ 16 BXZ O3 O3 O 0 1 N N N 4.038 34.147 24.700 -0.075 3.365 -0.623 O3 BXZ 17 BXZ O4 O4 O 0 1 N N N 1.390 31.678 21.628 -4.210 1.027 -0.758 O4 BXZ 18 BXZ BR1 BR1 BR 0 0 N N N -1.284 31.927 23.021 -3.269 -1.658 0.325 BR1 BXZ 19 BXZ H1 H1 H 0 1 N N N -1.750 37.956 26.415 3.240 -2.812 -1.410 H1 BXZ 20 BXZ H2 H2 H 0 1 N N N -0.676 36.080 25.173 1.234 -1.462 -1.061 H2 BXZ 21 BXZ H5 H5 H 0 1 N N N 1.212 37.643 29.539 5.597 0.074 0.687 H5 BXZ 22 BXZ HO1 HO1 H 0 1 N N N -1.056 38.662 29.631 6.121 -1.999 -1.403 HO1 BXZ 23 BXZ H9 H9 H 0 1 N N N -0.437 33.636 25.301 -0.431 -0.956 0.704 H9 BXZ 24 BXZ H12 H12 H 0 1 N N N 3.598 32.708 22.561 -2.633 3.086 -1.095 H12 BXZ 25 BXZ HO3 HO3 H 0 1 N N N 4.589 34.256 23.933 0.310 3.428 -1.508 HO3 BXZ 26 BXZ HO4 HO4 H 0 1 N N N 1.368 32.268 20.883 -4.772 1.291 -0.016 HO4 BXZ 27 # 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 BXZ C1 C2 DOUB Y N 1 BXZ C1 C6 SING Y N 2 BXZ C2 C3 SING Y N 3 BXZ C3 C4 DOUB Y N 4 BXZ C3 C7 SING Y N 5 BXZ C4 C5 SING Y N 6 BXZ C4 O2 SING Y N 7 BXZ C5 C6 DOUB Y N 8 BXZ C6 O1 SING N N 9 BXZ O2 N1 SING Y N 10 BXZ N1 C7 DOUB Y N 11 BXZ C7 C8 SING Y N 12 BXZ C8 C9 DOUB Y N 13 BXZ C8 C13 SING Y N 14 BXZ C9 C10 SING Y N 15 BXZ C10 C11 DOUB Y N 16 BXZ C10 BR1 SING N N 17 BXZ C11 C12 SING Y N 18 BXZ C11 O4 SING N N 19 BXZ C12 C13 DOUB Y N 20 BXZ C13 O3 SING N N 21 BXZ C1 H1 SING N N 22 BXZ C2 H2 SING N N 23 BXZ C5 H5 SING N N 24 BXZ O1 HO1 SING N N 25 BXZ C9 H9 SING N N 26 BXZ C12 H12 SING N N 27 BXZ O3 HO3 SING N N 28 BXZ O4 HO4 SING N N 29 # 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 BXZ SMILES ACDLabs 10.04 "Brc3cc(c2noc1cc(O)ccc12)c(O)cc3O" BXZ SMILES_CANONICAL CACTVS 3.341 "Oc1ccc2c(onc2c3cc(Br)c(O)cc3O)c1" BXZ SMILES CACTVS 3.341 "Oc1ccc2c(onc2c3cc(Br)c(O)cc3O)c1" BXZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Br" BXZ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Br" BXZ InChI InChI 1.03 "InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H" BXZ InChIKey InChI 1.03 LZACPHWPRDKUPK-UHFFFAOYSA-N # 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 BXZ "SYSTEMATIC NAME" ACDLabs 10.04 "4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol" BXZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BXZ "Create component" 2007-12-13 RCSB BXZ "Modify aromatic_flag" 2011-06-04 RCSB BXZ "Modify descriptor" 2011-06-04 RCSB #