data_B72
# 
_chem_comp.id                                    B72 
_chem_comp.name                                  "{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-06-25 
_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                        328.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B72 
_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        3HZF 
_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 
B72 O1   O1   O 0 1 N N N 19.491 7.229  12.853 -7.006 0.413  -1.484 O1   B72 1  
B72 C20  C20  C 0 1 N N N 18.593 7.286  11.982 -6.023 -0.358 -0.993 C20  B72 2  
B72 O2   O2   O 0 1 N N N 17.390 7.444  12.236 -6.167 -1.556 -0.935 O2   B72 3  
B72 C19  C19  C 0 1 N N N 18.935 7.154  10.538 -4.740 0.271  -0.515 C19  B72 4  
B72 O3   O3   O 0 1 N N N 18.939 8.479  9.996  -3.857 -0.748 -0.041 O3   B72 5  
B72 C1   C1   C 0 1 Y N N 19.335 8.654  8.707  -2.647 -0.347 0.429  C1   B72 6  
B72 C2   C2   C 0 1 Y N N 19.771 9.893  8.327  -1.741 -1.284 0.904  C2   B72 7  
B72 C3   C3   C 0 1 Y N N 20.203 10.120 7.018  -0.511 -0.873 1.381  C3   B72 8  
B72 C17  C17  C 0 1 N N N 20.653 11.497 6.602  0.474  -1.890 1.897  C17  B72 9  
B72 C4   C4   C 0 1 Y N N 20.180 9.011  6.039  -0.184 0.470  1.386  C4   B72 10 
B72 C5   C5   C 0 1 Y N N 19.673 7.685  6.495  -1.085 1.405  0.913  C5   B72 11 
B72 C6   C6   C 0 1 Y N N 19.282 7.583  7.815  -2.314 0.999  0.429  C6   B72 12 
B72 C18  C18  C 0 1 N N N 19.609 6.455  5.631  -0.725 2.869  0.920  C18  B72 13 
B72 C7   C7   C 0 1 N N N 20.568 9.290  4.599  1.156  0.915  1.913  C7   B72 14 
B72 C8   C8   C 0 1 Y N N 21.990 9.326  4.116  2.164  0.910  0.793  C8   B72 15 
B72 C13  C13  C 0 1 Y N N 22.332 10.369 3.262  2.909  -0.227 0.540  C13  B72 16 
B72 C12  C12  C 0 1 Y N N 23.618 10.431 2.731  3.829  -0.236 -0.491 C12  B72 17 
B72 C14  C14  C 0 1 N N N 24.078 11.578 1.875  4.641  -1.475 -0.766 C14  B72 18 
B72 C16  C16  C 0 1 N N N 23.227 11.792 0.642  5.468  -1.829 0.471  C16  B72 19 
B72 C15  C15  C 0 1 N N N 24.131 12.841 2.732  3.701  -2.636 -1.099 C15  B72 20 
B72 C11  C11  C 0 1 Y N N 24.568 9.345  3.091  4.006  0.897  -1.271 C11  B72 21 
B72 O4   O4   O 0 1 N N N 25.827 9.365  2.639  4.910  0.891  -2.286 O4   B72 22 
B72 C10  C10  C 0 1 Y N N 24.156 8.305  3.916  3.257  2.037  -1.015 C10  B72 23 
B72 C9   C9   C 0 1 Y N N 22.872 8.292  4.433  2.338  2.041  0.016  C9   B72 24 
B72 H119 H119 H 0 0 N N N 19.924 6.687  10.419 -4.268 0.806  -1.339 H119 B72 25 
B72 H219 H219 H 0 0 N N N 18.207 6.515  10.016 -4.957 0.968  0.294  H219 B72 26 
B72 H2   H2   H 0 1 N N N 19.781 10.701 9.043  -1.997 -2.333 0.901  H2   B72 27 
B72 H117 H117 H 0 0 N N N 20.763 12.132 7.493  1.169  -2.158 1.102  H117 B72 28 
B72 H217 H217 H 0 0 N N N 21.620 11.425 6.082  1.027  -1.468 2.736  H217 B72 29 
B72 H317 H317 H 0 0 N N N 19.905 11.939 5.927  -0.062 -2.781 2.226  H317 B72 30 
B72 H6   H6   H 0 1 N N N 18.919 6.631  8.173  -3.018 1.731  0.060  H6   B72 31 
B72 H118 H118 H 0 0 N N N 19.593 6.751  4.572  -0.155 3.107  0.022  H118 B72 32 
B72 H218 H218 H 0 0 N N N 20.491 5.826  5.823  -1.636 3.467  0.942  H218 B72 33 
B72 H318 H318 H 0 0 N N N 18.696 5.889  5.867  -0.123 3.091  1.802  H318 B72 34 
B72 H17  H17  H 0 1 N N N 20.088 8.492  4.014  1.070  1.923  2.319  H17  B72 35 
B72 H27  H27  H 0 1 N N N 20.266 10.342 4.485  1.482  0.234  2.698  H27  B72 36 
B72 H13  H13  H 0 1 N N N 21.604 11.127 3.012  2.771  -1.108 1.148  H13  B72 37 
B72 H14  H14  H 0 1 N N N 25.080 11.331 1.495  5.307  -1.293 -1.609 H14  B72 38 
B72 H116 H116 H 0 0 N N N 22.167 11.844 0.932  4.802  -2.010 1.315  H116 B72 39 
B72 H216 H216 H 0 0 N N N 23.520 12.733 0.153  6.055  -2.725 0.272  H216 B72 40 
B72 H316 H316 H 0 0 N N N 23.375 10.954 -0.056 6.138  -1.002 0.709  H316 B72 41 
B72 H115 H115 H 0 0 N N N 24.144 12.562 3.796  3.111  -2.384 -1.981 H115 B72 42 
B72 H215 H215 H 0 0 N N N 25.041 13.409 2.491  4.288  -3.533 -1.299 H215 B72 43 
B72 H315 H315 H 0 0 N N N 23.246 13.461 2.526  3.035  -2.818 -0.256 H315 B72 44 
B72 HO4  HO4  H 0 1 N N N 25.823 9.370  1.689  4.547  0.603  -3.135 HO4  B72 45 
B72 H10  H10  H 0 1 N N N 24.840 7.504  4.155  3.393  2.920  -1.622 H10  B72 46 
B72 H9   H9   H 0 1 N N N 22.555 7.486  5.078  1.752  2.926  0.212  H9   B72 47 
B72 H24  H24  H 0 1 N N N 19.103 7.325  13.715 -7.811 -0.036 -1.778 H24  B72 48 
# 
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 
B72 C20 O2   DOUB N N 1  
B72 C20 O1   SING N N 2  
B72 C19 C20  SING N N 3  
B72 C19 H119 SING N N 4  
B72 C19 H219 SING N N 5  
B72 O3  C19  SING N N 6  
B72 C1  O3   SING N N 7  
B72 C2  C1   SING Y N 8  
B72 C2  H2   SING N N 9  
B72 C3  C2   DOUB Y N 10 
B72 C17 C3   SING N N 11 
B72 C17 H117 SING N N 12 
B72 C17 H217 SING N N 13 
B72 C17 H317 SING N N 14 
B72 C4  C5   DOUB Y N 15 
B72 C4  C3   SING Y N 16 
B72 C5  C6   SING Y N 17 
B72 C6  C1   DOUB Y N 18 
B72 C6  H6   SING N N 19 
B72 C18 C5   SING N N 20 
B72 C18 H118 SING N N 21 
B72 C18 H218 SING N N 22 
B72 C18 H318 SING N N 23 
B72 C7  C4   SING N N 24 
B72 C7  H17  SING N N 25 
B72 C7  H27  SING N N 26 
B72 C8  C9   SING Y N 27 
B72 C8  C7   SING N N 28 
B72 C13 C8   DOUB Y N 29 
B72 C13 H13  SING N N 30 
B72 C12 C11  DOUB Y N 31 
B72 C12 C13  SING Y N 32 
B72 C14 C12  SING N N 33 
B72 C14 C15  SING N N 34 
B72 C14 H14  SING N N 35 
B72 C16 C14  SING N N 36 
B72 C16 H116 SING N N 37 
B72 C16 H216 SING N N 38 
B72 C16 H316 SING N N 39 
B72 C15 H115 SING N N 40 
B72 C15 H215 SING N N 41 
B72 C15 H315 SING N N 42 
B72 C11 C10  SING Y N 43 
B72 O4  C11  SING N N 44 
B72 O4  HO4  SING N N 45 
B72 C10 C9   DOUB Y N 46 
B72 C10 H10  SING N N 47 
B72 C9  H9   SING N N 48 
B72 O1  H24  SING N N 49 
# 
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 
B72 SMILES_CANONICAL CACTVS               3.352 "CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O"                                                                                     
B72 SMILES           CACTVS               3.352 "CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O"                                                                                     
B72 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O"                                                                                   
B72 SMILES           "OpenEye OEToolkits" 1.6.1 "Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O"                                                                                   
B72 InChI            InChI                1.03  "InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)" 
B72 InChIKey         InChI                1.03  QNAZTOHXCZPOSA-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 
B72 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[4-[(4-hydroxy-3-propan-2-yl-phenyl)methyl]-3,5-dimethyl-phenoxy]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B72 "Create component"     2009-06-25 RCSB 
B72 "Modify aromatic_flag" 2011-06-04 RCSB 
B72 "Modify descriptor"    2011-06-04 RCSB 
# 
