data_L05
# 
_chem_comp.id                                    L05 
_chem_comp.name                                  1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-16 
_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                        384.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L05 
_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        2ACL 
_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 
L05 C1   C1   C 0 1 N N N 39.067 79.964 92.546 5.726  2.849  -1.495 C1   L05 1  
L05 O2   O2   O 0 1 N N N 39.652 80.221 91.260 5.931  2.329  -0.179 O2   L05 2  
L05 C3   C3   C 0 1 Y N N 40.393 79.185 90.696 4.793  1.668  0.164  C3   L05 3  
L05 C4   C4   C 0 1 Y N N 41.736 79.074 91.167 4.697  1.051  1.403  C4   L05 4  
L05 C5   C5   C 0 1 Y N N 42.582 78.061 90.665 3.542  0.379  1.752  C5   L05 5  
L05 C6   C6   C 0 1 Y N N 42.111 77.128 89.678 2.477  0.322  0.862  C6   L05 6  
L05 N7   N7   N 0 1 N N N 42.907 76.083 89.132 1.308  -0.358 1.214  N7   L05 7  
L05 C8   C8   C 0 1 N N N 43.973 75.336 89.654 0.201  -0.292 0.397  C8   L05 8  
L05 C9   C9   C 0 1 N N N 44.139 74.771 90.881 -0.456 -1.346 -0.184 C9   L05 9  
L05 C10  C10  C 0 1 N N N 45.456 74.090 90.902 -1.569 -0.769 -0.960 C10  L05 10 
L05 O11  O11  O 0 1 N N N 45.910 73.485 91.851 -2.377 -1.398 -1.615 O11  L05 11 
L05 N12  N12  N 0 1 N N N 46.028 74.274 89.682 -1.543 0.568  -0.822 N12  L05 12 
L05 C13  C13  C 0 1 N N N 47.348 73.752 89.303 -2.492 1.494  -1.444 C13  L05 13 
L05 C14  C14  C 0 1 Y N N 47.348 72.350 88.714 -3.662 1.711  -0.519 C14  L05 14 
L05 C15  C15  C 0 1 Y N N 48.259 71.357 89.214 -3.628 2.734  0.410  C15  L05 15 
L05 C16  C16  C 0 1 Y N N 48.281 70.040 88.675 -4.701 2.933  1.258  C16  L05 16 
L05 C17  C17  C 0 1 Y N N 47.392 69.692 87.626 -5.808 2.109  1.178  C17  L05 17 
L05 C18  C18  C 0 1 Y N N 46.478 70.661 87.112 -5.842 1.087  0.248  C18  L05 18 
L05 C19  C19  C 0 1 Y N N 46.457 71.980 87.651 -4.771 0.890  -0.603 C19  L05 19 
L05 C20  C20  C 0 1 N N N 45.219 75.009 88.867 -0.523 0.931  -0.025 C20  L05 20 
L05 O21  O21  O 0 1 N N N 45.458 75.338 87.717 -0.238 2.069  0.290  O21  L05 21 
L05 C22  C22  C 0 1 Y N N 43.202 74.811 92.014 -0.115 -2.780 -0.058 C22  L05 22 
L05 C23  C23  C 0 1 Y N N 41.831 74.427 91.849 -0.996 -3.657 0.576  C23  L05 23 
L05 C24  C24  C 0 1 Y N N 40.942 74.476 92.947 -0.672 -4.993 0.690  C24  L05 24 
L05 C25  C25  C 0 1 Y N N 41.404 74.905 94.223 0.524  -5.464 0.178  C25  L05 25 
L05 C26  C26  C 0 1 Y N N 42.751 75.287 94.401 1.403  -4.600 -0.452 C26  L05 26 
L05 C27  C27  C 0 1 Y N N 43.649 75.244 93.304 1.088  -3.262 -0.577 C27  L05 27 
L05 C28  C28  C 0 1 Y N N 40.772 77.251 89.220 2.574  0.940  -0.379 C28  L05 28 
L05 C29  C29  C 0 1 Y N N 39.911 78.268 89.717 3.728  1.616  -0.724 C29  L05 29 
L05 H11  1H1  H 0 1 N N N 38.473 80.793 92.997 6.617  3.390  -1.814 H11  L05 30 
L05 H12  2H1  H 0 1 N N N 38.443 79.040 92.496 5.534  2.027  -2.184 H12  L05 31 
L05 H13  3H1  H 0 1 N N N 39.858 79.637 93.259 4.872  3.526  -1.489 H13  L05 32 
L05 H4   H4   H 0 1 N N N 42.122 79.776 91.924 5.525  1.096  2.094  H4   L05 33 
L05 H5   H5   H 0 1 N N N 43.615 77.998 91.045 3.468  -0.102 2.716  H5   L05 34 
L05 HN7  HN7  H 0 1 N N N 43.274 76.473 88.263 1.276  -0.875 2.034  HN7  L05 35 
L05 H131 1H13 H 0 0 N N N 47.854 74.460 88.606 -1.998 2.447  -1.635 H131 L05 36 
L05 H132 2H13 H 0 0 N N N 48.043 73.801 90.173 -2.846 1.073  -2.385 H132 L05 37 
L05 H15  H15  H 0 1 N N N 48.956 71.611 90.029 -2.763 3.378  0.473  H15  L05 38 
L05 H16  H16  H 0 1 N N N 48.986 69.289 89.069 -4.674 3.732  1.984  H16  L05 39 
L05 H17  H17  H 0 1 N N N 47.411 68.670 87.210 -6.646 2.265  1.841  H17  L05 40 
L05 H18  H18  H 0 1 N N N 45.786 70.390 86.296 -6.707 0.443  0.185  H18  L05 41 
L05 H19  H19  H 0 1 N N N 45.746 72.718 87.243 -4.798 0.091  -1.329 H19  L05 42 
L05 H23  H23  H 0 1 N N N 41.456 74.090 90.867 -1.930 -3.291 0.977  H23  L05 43 
L05 H24  H24  H 0 1 N N N 39.888 74.179 92.808 -1.352 -5.673 1.181  H24  L05 44 
L05 H25  H25  H 0 1 N N N 40.712 74.941 95.081 0.774  -6.511 0.270  H25  L05 45 
L05 H26  H26  H 0 1 N N N 43.100 75.617 95.393 2.335  -4.974 -0.850 H26  L05 46 
L05 H27  H27  H 0 1 N N N 44.698 75.548 93.454 1.774  -2.589 -1.069 H27  L05 47 
L05 H28  H28  H 0 1 N N N 40.393 76.543 88.463 1.747  0.896  -1.072 H28  L05 48 
L05 H29  H29  H 0 1 N N N 38.875 78.345 89.345 3.804  2.097  -1.687 H29  L05 49 
# 
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 
L05 C1  O2   SING N N 1  
L05 C1  H11  SING N N 2  
L05 C1  H12  SING N N 3  
L05 C1  H13  SING N N 4  
L05 O2  C3   SING N N 5  
L05 C3  C4   DOUB Y N 6  
L05 C3  C29  SING Y N 7  
L05 C4  C5   SING Y N 8  
L05 C4  H4   SING N N 9  
L05 C5  C6   DOUB Y N 10 
L05 C5  H5   SING N N 11 
L05 C6  N7   SING N N 12 
L05 C6  C28  SING Y N 13 
L05 N7  C8   SING N N 14 
L05 N7  HN7  SING N N 15 
L05 C8  C9   DOUB N N 16 
L05 C8  C20  SING N N 17 
L05 C9  C10  SING N N 18 
L05 C9  C22  SING N N 19 
L05 C10 O11  DOUB N N 20 
L05 C10 N12  SING N N 21 
L05 N12 C13  SING N N 22 
L05 N12 C20  SING N N 23 
L05 C13 C14  SING N N 24 
L05 C13 H131 SING N N 25 
L05 C13 H132 SING N N 26 
L05 C14 C15  DOUB Y N 27 
L05 C14 C19  SING Y N 28 
L05 C15 C16  SING Y N 29 
L05 C15 H15  SING N N 30 
L05 C16 C17  DOUB Y N 31 
L05 C16 H16  SING N N 32 
L05 C17 C18  SING Y N 33 
L05 C17 H17  SING N N 34 
L05 C18 C19  DOUB Y N 35 
L05 C18 H18  SING N N 36 
L05 C19 H19  SING N N 37 
L05 C20 O21  DOUB N N 38 
L05 C22 C23  DOUB Y N 39 
L05 C22 C27  SING Y N 40 
L05 C23 C24  SING Y N 41 
L05 C23 H23  SING N N 42 
L05 C24 C25  DOUB Y N 43 
L05 C24 H24  SING N N 44 
L05 C25 C26  SING Y N 45 
L05 C25 H25  SING N N 46 
L05 C26 C27  DOUB Y N 47 
L05 C26 H26  SING N N 48 
L05 C27 H27  SING N N 49 
L05 C28 C29  DOUB Y N 50 
L05 C28 H28  SING N N 51 
L05 C29 H29  SING N N 52 
# 
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 
L05 SMILES           ACDLabs              10.04 O=C1C(=C(C(=O)N1Cc2ccccc2)Nc3ccc(OC)cc3)c4ccccc4                                                                                 
L05 InChI            InChI                1.02b InChI=1/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3 
L05 InChIKey         InChI                1.02b HLZMYWLMBBLASX-UHFFFAOYAP                                                                                                        
L05 SMILES_CANONICAL CACTVS               3.341 COc1ccc(NC2=C(C(=O)N(Cc3ccccc3)C2=O)c4ccccc4)cc1                                                                                 
L05 SMILES           CACTVS               3.341 COc1ccc(NC2=C(C(=O)N(Cc3ccccc3)C2=O)c4ccccc4)cc1                                                                                 
L05 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)NC2=C(C(=O)N(C2=O)Cc3ccccc3)c4ccccc4                                                                                 
L05 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)NC2=C(C(=O)N(C2=O)Cc3ccccc3)c4ccccc4                                                                                 
# 
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 
L05 "SYSTEMATIC NAME" ACDLabs              10.04 1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-1H-pyrrole-2,5-dione     
L05 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[(4-methoxyphenyl)amino]-4-phenyl-1-(phenylmethyl)pyrrole-2,5-dione 
# 
