data_OPB
# 
_chem_comp.id                                    OPB 
_chem_comp.name                                  4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         OXYPHENBUTAZONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-19 
_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                        324.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OPB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
OPB C16  C16  C 0 1 Y N N 12.400 24.424 -7.360  -3.986 -0.564 -0.924 C16  OPB 1  
OPB C17  C17  C 0 1 Y N N 11.117 24.467 -6.711  -2.844 -0.860 -0.206 C17  OPB 2  
OPB C12  C12  C 0 1 Y N N 10.042 23.648 -7.192  -1.721 -0.051 -0.325 C12  OPB 3  
OPB C13  C13  C 0 1 Y N N 10.327 22.806 -8.329  -1.753 1.056  -1.162 C13  OPB 4  
OPB C14  C14  C 0 1 Y N N 11.583 22.791 -8.942  -2.896 1.343  -1.882 C14  OPB 5  
OPB C15  C15  C 0 1 Y N N 12.617 23.585 -8.466  -4.012 0.536  -1.761 C15  OPB 6  
OPB C8   C8   C 0 1 Y N N 6.961  21.614 -10.573 0.530  -0.601 -3.822 C8   OPB 7  
OPB C9   C9   C 0 1 Y N N 7.158  22.561 -11.564 1.549  0.268  -4.182 C9   OPB 8  
OPB C10  C10  C 0 1 Y N N 7.435  23.929 -11.228 2.290  0.912  -3.201 C10  OPB 9  
OPB C11  C11  C 0 1 Y N N 7.516  24.310 -9.840  2.013  0.688  -1.867 C11  OPB 10 
OPB C6   C6   C 0 1 Y N N 7.309  23.292 -8.812  0.993  -0.182 -1.507 C6   OPB 11 
OPB C7   C7   C 0 1 Y N N 7.037  21.965 -9.232  0.256  -0.831 -2.489 C7   OPB 12 
OPB C21  C21  C 0 1 N N N 4.775  18.931 -3.575  0.230  0.943  6.687  C21  OPB 13 
OPB C20  C20  C 0 1 N N N 6.034  19.680 -3.932  1.060  1.059  5.407  C20  OPB 14 
OPB C19  C19  C 0 1 N N N 5.671  21.139 -4.105  0.566  0.033  4.385  C19  OPB 15 
OPB C18  C18  C 0 1 N N N 6.944  21.845 -4.506  1.396  0.149  3.104  C18  OPB 16 
OPB N2   N2   N 0 1 N N N 8.650  23.592 -6.603  -0.563 -0.348 0.400  N2   OPB 17 
OPB C3   C3   C 0 1 N N N 8.370  23.487 -5.316  -0.544 -0.611 1.720  C3   OPB 18 
OPB C4   C4   C 0 1 N N S 6.905  23.269 -5.082  0.902  -0.876 2.082  C4   OPB 19 
OPB C5   C5   C 0 1 N N N 6.400  23.335 -6.482  1.642  -0.716 0.770  C5   OPB 20 
OPB N1   N1   N 0 1 N N N 7.408  23.496 -7.336  0.712  -0.410 -0.154 N1   OPB 21 
OPB O3   O3   O 0 1 N N N 9.177  23.489 -4.384  -1.497 -0.630 2.471  O3   OPB 22 
OPB O5   O5   O 0 1 N N N 5.212  23.206 -6.732  2.835  -0.839 0.588  O5   OPB 23 
OPB O9   O9   O 0 1 N N N 7.077  22.148 -12.851 1.822  0.490  -5.495 O9   OPB 24 
OPB H16  H16  H 0 1 N N N 13.236 25.048 -7.002  -4.859 -1.193 -0.832 H16  OPB 25 
OPB H17  H17  H 0 1 N N N 10.957 25.129 -5.843  -2.823 -1.720 0.446  H17  OPB 26 
OPB H13  H13  H 0 1 N N N 9.550  22.145 -8.748  -0.882 1.687  -1.256 H13  OPB 27 
OPB H14  H14  H 0 1 N N N 11.761 22.142 -9.816  -2.920 2.202  -2.536 H14  OPB 28 
OPB H15  H15  H 0 1 N N N 13.602 23.550 -8.962  -4.906 0.765  -2.322 H15  OPB 29 
OPB H8   H8   H 0 1 N N N 6.742  20.570 -10.854 -0.045 -1.102 -4.586 H8   OPB 30 
OPB H10  H10  H 0 1 N N N 7.584  24.677 -12.025 3.083  1.589  -3.482 H10  OPB 31 
OPB H11  H11  H 0 1 N N N 7.732  25.358 -9.570  2.590  1.190  -1.104 H11  OPB 32 
OPB H7   H7   H 0 1 N N N 6.878  21.171 -8.483  -0.536 -1.508 -2.209 H7   OPB 33 
OPB H211 1H21 H 0 0 N N N 3.954  19.088 -4.313  0.582  1.673  7.416  H211 OPB 34 
OPB H212 2H21 H 0 0 N N N 5.042  17.856 -3.447  -0.818 1.133  6.459  H212 OPB 35 
OPB H213 3H21 H 0 0 N N N 4.256  19.356 -2.684  0.336  -0.060 7.099  H213 OPB 36 
OPB H201 1H20 H 0 0 N N N 6.553  19.255 -4.823  0.954  2.062  4.995  H201 OPB 37 
OPB H202 2H20 H 0 0 N N N 6.855  19.523 -3.194  2.109  0.868  5.635  H202 OPB 38 
OPB H191 1H19 H 0 0 N N N 5.181  21.584 -3.207  0.672  -0.970 4.796  H191 OPB 39 
OPB H192 2H19 H 0 0 N N N 4.829  21.305 -4.816  -0.482 0.223  4.156  H192 OPB 40 
OPB H181 1H18 H 0 0 N N N 7.491  21.193 -5.227  1.290  1.153  2.692  H181 OPB 41 
OPB H182 2H18 H 0 0 N N N 7.634  21.843 -3.630  2.444  -0.040 3.332  H182 OPB 42 
OPB H4   H4   H 0 1 N N N 6.302  23.939 -4.426  1.020  -1.887 2.469  H4   OPB 43 
OPB H9   H9   H 0 1 N N N 7.212  22.798 -13.531 2.480  -0.166 -5.759 H9   OPB 44 
# 
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 
OPB C16 C17  DOUB Y N 1  
OPB C16 C15  SING Y N 2  
OPB C16 H16  SING N N 3  
OPB C17 C12  SING Y N 4  
OPB C17 H17  SING N N 5  
OPB C12 C13  DOUB Y N 6  
OPB C12 N2   SING N N 7  
OPB C13 C14  SING Y N 8  
OPB C13 H13  SING N N 9  
OPB C14 C15  DOUB Y N 10 
OPB C14 H14  SING N N 11 
OPB C15 H15  SING N N 12 
OPB C8  C9   DOUB Y N 13 
OPB C8  C7   SING Y N 14 
OPB C8  H8   SING N N 15 
OPB C9  C10  SING Y N 16 
OPB C9  O9   SING N N 17 
OPB C10 C11  DOUB Y N 18 
OPB C10 H10  SING N N 19 
OPB C11 C6   SING Y N 20 
OPB C11 H11  SING N N 21 
OPB C6  C7   DOUB Y N 22 
OPB C6  N1   SING N N 23 
OPB C7  H7   SING N N 24 
OPB C21 C20  SING N N 25 
OPB C21 H211 SING N N 26 
OPB C21 H212 SING N N 27 
OPB C21 H213 SING N N 28 
OPB C20 C19  SING N N 29 
OPB C20 H201 SING N N 30 
OPB C20 H202 SING N N 31 
OPB C19 C18  SING N N 32 
OPB C19 H191 SING N N 33 
OPB C19 H192 SING N N 34 
OPB C18 C4   SING N N 35 
OPB C18 H181 SING N N 36 
OPB C18 H182 SING N N 37 
OPB N2  C3   SING N N 38 
OPB N2  N1   SING N N 39 
OPB C3  C4   SING N N 40 
OPB C3  O3   DOUB N N 41 
OPB C4  C5   SING N N 42 
OPB C4  H4   SING N N 43 
OPB C5  N1   SING N N 44 
OPB C5  O5   DOUB N N 45 
OPB O9  H9   SING N N 46 
# 
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 
OPB SMILES           ACDLabs              10.04 O=C2N(c1ccc(O)cc1)N(C(=O)C2CCCC)c3ccccc3                                                                                             
OPB InChI            InChI                1.02b InChI=1/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m0/s1 
OPB InChIKey         InChI                1.02b HFHZKZSRXITVMK-KRWDZBQOBF                                                                                                            
OPB SMILES_CANONICAL CACTVS               3.341 CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3                                                                                         
OPB SMILES           CACTVS               3.341 CCCC[CH]1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3                                                                                          
OPB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3                                                                                         
OPB SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3                                                                                             
# 
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 
OPB "SYSTEMATIC NAME" ACDLabs              10.04 (4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione  
OPB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenyl-pyrazolidine-3,5-dione 
# 
