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                    2008-10-14 
_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                        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 N N 3  
BXZ C3  C4  DOUB Y N 4  
BXZ C3  C7  SING N 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 Y N 9  
BXZ O2  N1  SING Y N 10 
BXZ N1  C7  DOUB N N 11 
BXZ C7  C8  SING N N 12 
BXZ C8  C9  DOUB N N 13 
BXZ C8  C13 SING Y N 14 
BXZ C9  C10 SING Y N 15 
BXZ C10 C11 DOUB N N 16 
BXZ C10 BR1 SING Y N 17 
BXZ C11 C12 SING Y N 18 
BXZ C11 O4  SING Y N 19 
BXZ C12 C13 DOUB N N 20 
BXZ C13 O3  SING Y N 21 
BXZ C1  H1  SING N N 22 
BXZ C2  H2  SING Y N 23 
BXZ C5  H5  SING N N 24 
BXZ O1  HO1 SING Y 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 InChI            InChI                1.02b InChI=1/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                1.02b LZACPHWPRDKUPK-UHFFFAOYAT                                                              
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                                                       
# 
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   
# 
