data_P1Z
# 
_chem_comp.id                                    P1Z 
_chem_comp.name                                  4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-26 
_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                        308.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P1Z 
_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        2BXC 
_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 
P1Z C16  C16  C 0 1 Y N N 8.038 -13.373 6.733  -3.603 -1.152 1.458  C16  P1Z 1  
P1Z C17  C17  C 0 1 Y N N 7.371 -12.158 7.071  -2.322 -0.734 1.155  C17  P1Z 2  
P1Z C12  C12  C 0 1 Y N N 6.263 -12.139 7.970  -1.640 -1.306 0.089  C12  P1Z 3  
P1Z C13  C13  C 0 1 Y N N 5.873 -13.423 8.512  -2.245 -2.306 -0.662 C13  P1Z 4  
P1Z C14  C14  C 0 1 Y N N 6.542 -14.614 8.168  -3.523 -2.724 -0.350 C14  P1Z 5  
P1Z C15  C15  C 0 1 Y N N 7.621 -14.598 7.282  -4.202 -2.148 0.709  C15  P1Z 6  
P1Z C8   C8   C 0 1 Y N N 6.522 -11.271 12.581 -1.371 3.674  0.727  C8   P1Z 7  
P1Z C9   C9   C 0 1 Y N N 5.484 -11.600 13.484 -2.588 3.668  0.071  C9   P1Z 8  
P1Z C10  C10  C 0 1 Y N N 4.159 -11.660 13.032 -2.940 2.598  -0.731 C10  P1Z 9  
P1Z C11  C11  C 0 1 Y N N 3.824 -11.404 11.686 -2.073 1.534  -0.884 C11  P1Z 10 
P1Z C6   C6   C 0 1 Y N N 4.869 -11.066 10.746 -0.852 1.534  -0.223 C6   P1Z 11 
P1Z C7   C7   C 0 1 Y N N 6.211 -11.003 11.202 -0.502 2.610  0.582  C7   P1Z 12 
P1Z C21  C21  C 0 1 N N N 3.698 -4.150  7.649  6.557  0.400  0.559  C21  P1Z 13 
P1Z C20  C20  C 0 1 N N N 3.210 -5.416  7.054  5.319  -0.403 0.963  C20  P1Z 14 
P1Z C19  C19  C 0 1 N N N 3.821 -6.623  7.622  4.223  -0.215 -0.088 C19  P1Z 15 
P1Z C18  C18  C 0 1 N N N 3.397 -7.998  6.996  2.985  -1.018 0.316  C18  P1Z 16 
P1Z N2   N2   N 0 1 N N N 5.596 -10.847 8.316  -0.345 -0.880 -0.225 N2   P1Z 17 
P1Z C3   C3   C 0 1 N N N 5.275 -9.788  7.325  0.697  -1.710 -0.423 C3   P1Z 18 
P1Z C4   C4   C 0 1 N N N 4.089 -9.154  7.731  1.889  -0.829 -0.735 C4   P1Z 19 
P1Z C5   C5   C 0 1 N N N 3.597 -9.744  8.900  1.331  0.578  -0.674 C5   P1Z 20 
P1Z N1   N1   N 0 1 N N N 4.508 -10.810 9.312  0.025  0.454  -0.371 N1   P1Z 21 
P1Z O3   O3   O 0 1 N N N 6.005 -9.540  6.321  0.683  -2.921 -0.362 O3   P1Z 22 
P1Z O5   O5   O 0 1 N N N 2.561 -9.449  9.558  1.940  1.610  -0.859 O5   P1Z 23 
P1Z H16  H16  H 0 1 N N N 8.890 -13.351 6.033  -4.135 -0.705 2.284  H16  P1Z 24 
P1Z H17  H17  H 0 1 N N N 7.720 -11.211 6.627  -1.855 0.044  1.741  H17  P1Z 25 
P1Z H13  H13  H 0 1 N N N 5.025 -13.470 9.216  -1.715 -2.755 -1.489 H13  P1Z 26 
P1Z H14  H14  H 0 1 N N N 6.209 -15.571 8.604  -3.994 -3.502 -0.933 H14  P1Z 27 
P1Z H15  H15  H 0 1 N N N 8.139 -15.535 7.016  -5.202 -2.477 0.950  H15  P1Z 28 
P1Z H8   H8   H 0 1 N N N 7.566 -11.220 12.933 -1.099 4.511  1.352  H8   P1Z 29 
P1Z H9   H9   H 0 1 N N N 5.717 -11.809 14.542 -3.266 4.501  0.186  H9   P1Z 30 
P1Z H10  H10  H 0 1 N N N 3.358 -11.914 13.747 -3.892 2.597  -1.242 H10  P1Z 31 
P1Z H11  H11  H 0 1 N N N 2.774 -11.461 11.354 -2.349 0.699  -1.511 H11  P1Z 32 
P1Z H7   H7   H 0 1 N N N 7.019 -10.748 10.496 0.448  2.615  1.095  H7   P1Z 33 
P1Z H211 1H21 H 0 0 N N N 3.234 -3.233  7.217  6.298  1.456  0.489  H211 P1Z 34 
P1Z H212 2H21 H 0 0 N N N 4.810 -4.092  7.584  7.338  0.265  1.307  H212 P1Z 35 
P1Z H213 3H21 H 0 0 N N N 3.573 -4.166  8.757  6.917  0.050  -0.409 H213 P1Z 36 
P1Z H201 1H20 H 0 0 N N N 3.335 -5.400  5.946  5.578  -1.460 1.032  H201 P1Z 37 
P1Z H202 2H20 H 0 0 N N N 2.098 -5.474  7.119  4.959  -0.053 1.930  H202 P1Z 38 
P1Z H191 1H19 H 0 0 N N N 3.646 -6.646  8.723  3.964  0.842  -0.157 H191 P1Z 39 
P1Z H192 2H19 H 0 0 N N N 4.931 -6.527  7.592  4.583  -0.565 -1.055 H192 P1Z 40 
P1Z H181 1H18 H 0 0 N N N 3.586 -8.031  5.898  3.244  -2.074 0.386  H181 P1Z 41 
P1Z H182 2H18 H 0 0 N N N 2.289 -8.122  6.976  2.625  -0.668 1.284  H182 P1Z 42 
P1Z H4   H4   H 0 1 N N N 4.677 -8.426  8.337  2.275  -1.047 -1.731 H4   P1Z 43 
# 
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 
P1Z C16 C17  DOUB Y N 1  
P1Z C16 C15  SING Y N 2  
P1Z C16 H16  SING N N 3  
P1Z C17 C12  SING Y N 4  
P1Z C17 H17  SING N N 5  
P1Z C12 C13  DOUB Y N 6  
P1Z C12 N2   SING N N 7  
P1Z C13 C14  SING Y N 8  
P1Z C13 H13  SING N N 9  
P1Z C14 C15  DOUB Y N 10 
P1Z C14 H14  SING N N 11 
P1Z C15 H15  SING N N 12 
P1Z C8  C9   DOUB Y N 13 
P1Z C8  C7   SING Y N 14 
P1Z C8  H8   SING N N 15 
P1Z C9  C10  SING Y N 16 
P1Z C9  H9   SING N N 17 
P1Z C10 C11  DOUB Y N 18 
P1Z C10 H10  SING N N 19 
P1Z C11 C6   SING Y N 20 
P1Z C11 H11  SING N N 21 
P1Z C6  C7   DOUB Y N 22 
P1Z C6  N1   SING N N 23 
P1Z C7  H7   SING N N 24 
P1Z C21 C20  SING N N 25 
P1Z C21 H211 SING N N 26 
P1Z C21 H212 SING N N 27 
P1Z C21 H213 SING N N 28 
P1Z C20 C19  SING N N 29 
P1Z C20 H201 SING N N 30 
P1Z C20 H202 SING N N 31 
P1Z C19 C18  SING N N 32 
P1Z C19 H191 SING N N 33 
P1Z C19 H192 SING N N 34 
P1Z C18 C4   SING N N 35 
P1Z C18 H181 SING N N 36 
P1Z C18 H182 SING N N 37 
P1Z N2  C3   SING N N 38 
P1Z N2  N1   SING N N 39 
P1Z C3  C4   SING N N 40 
P1Z C3  O3   DOUB N N 41 
P1Z C4  C5   SING N N 42 
P1Z C4  H4   SING N N 43 
P1Z C5  N1   SING N N 44 
P1Z C5  O5   DOUB N N 45 
# 
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 
P1Z SMILES           ACDLabs              10.04 O=C2N(c1ccccc1)N(C(=O)C2CCCC)c3ccccc3                                                                           
P1Z InChI            InChI                1.02b InChI=1/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 
P1Z InChIKey         InChI                1.02b VYMDGNCVAMGZFE-UHFFFAOYAL                                                                                       
P1Z SMILES_CANONICAL CACTVS               3.341 CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3                                                                           
P1Z SMILES           CACTVS               3.341 CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3                                                                           
P1Z SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3                                                                           
P1Z SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC1C(=O)N(N(C1=O)c2ccccc2)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 
P1Z "SYSTEMATIC NAME" ACDLabs              10.04 4-butyl-1,2-diphenylpyrazolidine-3,5-dione  
P1Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione 
# 
