data_BKZ
# 
_chem_comp.id                                    BKZ 
_chem_comp.name                                  "4-(4-hydroxyphenyl)butan-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-10 
_chem_comp.pdbx_modified_date                    2018-10-19 
_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                        164.201 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BKZ 
_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        6EOW 
_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 
BKZ C01 C1  C 0 1 N N N -5.477 -20.284 76.578 -4.385 -0.017 -1.270 C01 BKZ 1  
BKZ C02 C2  C 0 1 N N N -6.657 -20.850 77.274 -3.360 -0.002 -0.166 C02 BKZ 2  
BKZ C04 C3  C 0 1 N N N -6.364 -21.733 78.457 -1.891 -0.007 -0.502 C04 BKZ 3  
BKZ C05 C4  C 0 1 N N N -5.294 -21.700 79.242 -1.072 0.011  0.790  C05 BKZ 4  
BKZ C06 C5  C 0 1 Y N N -5.345 -22.770 80.268 0.397  0.006  0.454  C06 BKZ 5  
BKZ C07 C6  C 0 1 Y N N -4.678 -23.935 80.061 1.069  -1.194 0.310  C07 BKZ 6  
BKZ C08 C7  C 0 1 Y N N -4.778 -24.868 80.966 2.415  -1.201 0.002  C08 BKZ 7  
BKZ C09 C8  C 0 1 Y N N -5.534 -24.604 82.077 3.094  -0.002 -0.164 C09 BKZ 8  
BKZ C11 C9  C 0 1 Y N N -6.186 -23.465 82.280 2.418  1.200  -0.020 C11 BKZ 9  
BKZ C12 C10 C 0 1 Y N N -6.090 -22.542 81.342 1.070  1.202  0.283  C12 BKZ 10 
BKZ O03 O1  O 0 1 N N N -7.764 -20.658 76.860 -3.715 0.014  0.988  O03 BKZ 11 
BKZ O10 O2  O 0 1 N N N -5.718 -25.513 83.067 4.418  -0.007 -0.468 O10 BKZ 12 
BKZ H1  H1  H 0 1 N N N -5.808 -19.714 75.698 -3.880 -0.030 -2.236 H1  BKZ 13 
BKZ H2  H2  H 0 1 N N N -4.933 -19.617 77.263 -5.009 -0.906 -1.174 H2  BKZ 14 
BKZ H3  H3  H 0 1 N N N -7.216 -21.585 79.137 -1.651 -0.905 -1.072 H3  BKZ 15 
BKZ H4  H4  H 0 1 N N N -6.388 -22.757 78.056 -1.651 0.875  -1.096 H4  BKZ 16 
BKZ H5  H5  H 0 1 N N N -4.393 -21.837 78.626 -1.311 0.909  1.360  H5  BKZ 17 
BKZ H6  H6  H 0 1 N N N -5.249 -20.723 79.745 -1.311 -0.871 1.384  H6  BKZ 18 
BKZ H7  H7  H 0 1 N N N -4.082 -24.084 79.173 0.540  -2.127 0.440  H7  BKZ 19 
BKZ H8  H8  H 0 1 N N N -4.281 -25.819 80.844 2.939  -2.139 -0.110 H8  BKZ 20 
BKZ H9  H9  H 0 1 N N N -6.769 -23.301 83.174 2.944  2.135  -0.149 H9  BKZ 21 
BKZ H10 H10 H 0 1 N N N -6.616 -21.605 81.448 0.543  2.138  0.392  H10 BKZ 22 
BKZ H11 H11 H 0 1 N N N -6.270 -25.138 83.743 4.605  -0.016 -1.416 H11 BKZ 23 
BKZ H12 H12 H 0 1 N N N -4.814 -21.101 76.257 -5.009 0.874  -1.199 H12 BKZ 24 
# 
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 
BKZ C01 C02 SING N N 1  
BKZ O03 C02 DOUB N N 2  
BKZ C02 C04 SING N N 3  
BKZ C04 C05 SING N N 4  
BKZ C05 C06 SING N N 5  
BKZ C07 C06 DOUB Y N 6  
BKZ C07 C08 SING Y N 7  
BKZ C06 C12 SING Y N 8  
BKZ C08 C09 DOUB Y N 9  
BKZ C12 C11 DOUB Y N 10 
BKZ C09 C11 SING Y N 11 
BKZ C09 O10 SING N N 12 
BKZ C01 H1  SING N N 13 
BKZ C01 H2  SING N N 14 
BKZ C04 H3  SING N N 15 
BKZ C04 H4  SING N N 16 
BKZ C05 H5  SING N N 17 
BKZ C05 H6  SING N N 18 
BKZ C07 H7  SING N N 19 
BKZ C08 H8  SING N N 20 
BKZ C11 H9  SING N N 21 
BKZ C12 H10 SING N N 22 
BKZ O10 H11 SING N N 23 
BKZ C01 H12 SING N N 24 
# 
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 
BKZ InChI            InChI                1.03  "InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3" 
BKZ InChIKey         InChI                1.03  NJGBTKGETPDVIK-UHFFFAOYSA-N                                          
BKZ SMILES_CANONICAL CACTVS               3.385 "CC(=O)CCc1ccc(O)cc1"                                                
BKZ SMILES           CACTVS               3.385 "CC(=O)CCc1ccc(O)cc1"                                                
BKZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)CCc1ccc(cc1)O"                                                
BKZ SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)CCc1ccc(cc1)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 
BKZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(4-hydroxyphenyl)butan-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BKZ "Create component" 2017-10-10 EBI  
BKZ "Initial release"  2018-10-24 RCSB 
#