data_8LP
# 
_chem_comp.id                                    8LP 
_chem_comp.name                                  "6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H23 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-15 
_chem_comp.pdbx_modified_date                    2017-07-14 
_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                        437.490 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8LP 
_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        5URK 
_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 
8LP N1  N1  N 0 1 N N N 238.122 9.139  158.619 -1.350 -2.584 -0.004 N1  8LP 1  
8LP N3  N2  N 0 1 N N N 241.874 10.289 159.765 -4.232 0.057  1.332  N3  8LP 2  
8LP C4  C1  C 0 1 Y N N 242.553 14.318 159.202 -6.774 2.714  -1.198 C4  8LP 3  
8LP C5  C2  C 0 1 Y N N 232.143 16.062 163.802 8.290  2.063  1.790  C5  8LP 4  
8LP C6  C3  C 0 1 Y N N 234.187 17.228 163.405 8.865  -0.241 1.485  C6  8LP 5  
8LP C7  C4  C 0 1 Y N N 234.342 8.925  162.643 2.684  0.050  -3.153 C7  8LP 6  
8LP C8  C5  C 0 1 Y N N 244.661 12.573 159.347 -7.321 0.577  0.468  C8  8LP 7  
8LP C10 C6  C 0 1 Y N N 232.758 14.868 163.493 7.294  1.940  0.839  C10 8LP 8  
8LP C13 C7  C 0 1 Y N N 233.863 10.139 163.068 3.788  0.230  -2.342 C13 8LP 9  
8LP C15 C8  C 0 1 Y N N 243.407 12.130 159.692 -6.184 1.337  0.670  C15 8LP 10 
8LP C17 C9  C 0 1 Y N N 236.030 10.057 161.428 1.359  -0.499 -1.229 C17 8LP 11 
8LP C20 C10 C 0 1 N N N 240.827 10.347 160.644 -3.069 0.528  0.803  C20 8LP 12 
8LP C21 C11 C 0 1 N N N 239.604 9.976  160.272 -2.126 -0.324 0.366  C21 8LP 13 
8LP C22 C12 C 0 1 N N N 239.389 9.508  158.947 -2.327 -1.719 0.449  C22 8LP 14 
8LP C24 C13 C 0 1 N N N 236.978 9.450  159.306 -0.192 -2.165 -0.531 C24 8LP 15 
8LP C26 C14 C 0 1 N N N 243.189 10.716 160.150 -5.246 1.005  1.801  C26 8LP 16 
8LP C1  C15 C 0 1 Y N N 243.812 14.752 158.864 -7.914 1.957  -1.396 C1  8LP 17 
8LP C2  C16 C 0 1 Y N N 232.859 17.238 163.756 9.077  0.973  2.111  C2  8LP 18 
8LP C3  C17 C 0 1 Y N N 244.862 13.871 158.938 -8.187 0.889  -0.562 C3  8LP 19 
8LP C9  C18 C 0 1 Y N N 242.360 13.019 159.610 -5.908 2.403  -0.166 C9  8LP 20 
8LP C11 C19 C 0 1 Y N N 234.787 16.028 163.102 7.865  -0.366 0.539  C11 8LP 21 
8LP C12 C20 C 0 1 Y N N 235.431 8.881  161.813 1.471  -0.314 -2.601 C12 8LP 22 
8LP C14 C21 C 0 1 Y N N 235.561 11.281 161.849 2.470  -0.329 -0.414 C14 8LP 23 
8LP C16 C22 C 0 1 Y N N 234.086 14.842 163.141 7.082  0.725  0.214  C16 8LP 24 
8LP C18 C23 C 0 1 Y N N 234.467 11.309 162.680 3.684  0.041  -0.971 C18 8LP 25 
8LP C19 C24 C 0 1 N N N 240.400 9.438  158.081 -3.510 -2.189 0.987  C19 8LP 26 
8LP C23 C25 C 0 1 N N N 241.754 9.848  158.485 -4.465 -1.265 1.430  C23 8LP 27 
8LP C25 C26 C 0 1 N N N 238.437 10.024 161.178 -0.824 0.165  -0.226 C25 8LP 28 
8LP C27 C27 C 0 1 N N N 234.762 13.552 162.798 5.992  0.589  -0.818 C27 8LP 29 
8LP N2  N3  N 0 1 N N N 237.122 9.936  160.575 0.130  -0.866 -0.670 N2  8LP 30 
8LP O1  O1  O 0 1 N N N 242.704 9.795  157.724 -5.516 -1.661 1.908  O1  8LP 31 
8LP O2  O2  O 0 1 N N N 235.860 9.292  158.828 0.609  -3.000 -0.904 O2  8LP 32 
8LP O3  O3  O 0 1 N N N 233.911 12.483 163.158 4.773  0.207  -0.177 O3  8LP 33 
8LP H1  H1  H 0 1 N N N 238.014 8.585  157.793 -1.508 -3.539 0.066  H1  8LP 34 
8LP H2  H2  H 0 1 N N N 241.715 14.997 159.147 -6.559 3.547  -1.851 H2  8LP 35 
8LP H3  H3  H 0 1 N N N 231.100 16.076 164.080 8.455  3.012  2.279  H3  8LP 36 
8LP H4  H4  H 0 1 N N N 234.751 18.148 163.368 9.481  -1.092 1.736  H4  8LP 37 
8LP H5  H5  H 0 1 N N N 233.864 8.010  162.961 2.768  0.197  -4.219 H5  8LP 38 
8LP H6  H6  H 0 1 N N N 245.499 11.894 159.398 -7.537 -0.255 1.122  H6  8LP 39 
8LP H7  H7  H 0 1 N N N 232.193 13.948 163.528 6.682  2.792  0.585  H7  8LP 40 
8LP H8  H8  H 0 1 N N N 233.000 10.174 163.716 4.734  0.518  -2.776 H8  8LP 41 
8LP H9  H9  H 0 1 N N N 240.995 10.698 161.652 -2.903 1.593  0.734  H9  8LP 42 
8LP H10 H10 H 0 1 N N N 243.939 10.060 159.685 -5.809 0.558  2.621  H10 8LP 43 
8LP H11 H11 H 0 1 N N N 243.286 10.665 161.245 -4.759 1.915  2.149  H11 8LP 44 
8LP H12 H12 H 0 1 N N N 243.973 15.771 158.545 -8.591 2.201  -2.201 H12 8LP 45 
8LP H13 H13 H 0 1 N N N 232.374 18.172 163.997 9.858  1.071  2.851  H13 8LP 46 
8LP H14 H14 H 0 1 N N N 245.856 14.200 158.673 -9.078 0.297  -0.717 H14 8LP 47 
8LP H15 H15 H 0 1 N N N 241.365 12.690 159.872 -5.016 2.991  -0.014 H15 8LP 48 
8LP H16 H16 H 0 1 N N N 235.831 16.015 162.827 7.700  -1.315 0.051  H16 8LP 49 
8LP H17 H17 H 0 1 N N N 235.815 7.933  161.465 0.609  -0.454 -3.237 H17 8LP 50 
8LP H18 H18 H 0 1 N N N 236.041 12.196 161.534 2.385  -0.472 0.653  H18 8LP 51 
8LP H19 H19 H 0 1 N N N 240.224 9.079  157.078 -3.696 -3.250 1.064  H19 8LP 52 
8LP H20 H20 H 0 1 N N N 238.533 9.187  161.885 -1.060 0.797  -1.083 H20 8LP 53 
8LP H21 H21 H 0 1 N N N 238.485 10.975 161.728 -0.327 0.786  0.519  H21 8LP 54 
8LP H22 H22 H 0 1 N N N 234.964 13.516 161.717 5.851  1.543  -1.326 H22 8LP 55 
8LP H23 H23 H 0 1 N N N 235.710 13.473 163.351 6.273  -0.172 -1.546 H23 8LP 56 
# 
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 
8LP O1  C23 DOUB N N 1  
8LP C19 C23 SING N N 2  
8LP C19 C22 DOUB N N 3  
8LP C23 N3  SING N N 4  
8LP N1  C22 SING N N 5  
8LP N1  C24 SING N N 6  
8LP O2  C24 DOUB N N 7  
8LP C1  C3  DOUB Y N 8  
8LP C1  C4  SING Y N 9  
8LP C3  C8  SING Y N 10 
8LP C22 C21 SING N N 11 
8LP C4  C9  DOUB Y N 12 
8LP C24 N2  SING N N 13 
8LP C8  C15 DOUB Y N 14 
8LP C9  C15 SING Y N 15 
8LP C15 C26 SING N N 16 
8LP N3  C26 SING N N 17 
8LP N3  C20 SING N N 18 
8LP C21 C20 DOUB N N 19 
8LP C21 C25 SING N N 20 
8LP N2  C25 SING N N 21 
8LP N2  C17 SING N N 22 
8LP C17 C12 DOUB Y N 23 
8LP C17 C14 SING Y N 24 
8LP C12 C7  SING Y N 25 
8LP C14 C18 DOUB Y N 26 
8LP C7  C13 DOUB Y N 27 
8LP C18 C13 SING Y N 28 
8LP C18 O3  SING N N 29 
8LP C27 C16 SING N N 30 
8LP C27 O3  SING N N 31 
8LP C11 C16 DOUB Y N 32 
8LP C11 C6  SING Y N 33 
8LP C16 C10 SING Y N 34 
8LP C6  C2  DOUB Y N 35 
8LP C10 C5  DOUB Y N 36 
8LP C2  C5  SING Y N 37 
8LP N1  H1  SING N N 38 
8LP C4  H2  SING N N 39 
8LP C5  H3  SING N N 40 
8LP C6  H4  SING N N 41 
8LP C7  H5  SING N N 42 
8LP C8  H6  SING N N 43 
8LP C10 H7  SING N N 44 
8LP C13 H8  SING N N 45 
8LP C20 H9  SING N N 46 
8LP C26 H10 SING N N 47 
8LP C26 H11 SING N N 48 
8LP C1  H12 SING N N 49 
8LP C2  H13 SING N N 50 
8LP C3  H14 SING N N 51 
8LP C9  H15 SING N N 52 
8LP C11 H16 SING N N 53 
8LP C12 H17 SING N N 54 
8LP C14 H18 SING N N 55 
8LP C19 H19 SING N N 56 
8LP C25 H20 SING N N 57 
8LP C25 H21 SING N N 58 
8LP C27 H22 SING N N 59 
8LP C27 H23 SING N N 60 
# 
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 
8LP SMILES           ACDLabs              12.01 "N5C=2C(=CN(Cc1ccccc1)C(C=2)=O)CN(c3cccc(c3)OCc4ccccc4)C5=O"                                                                                                   
8LP InChI            InChI                1.03  "InChI=1S/C27H23N3O3/c31-26-15-25-22(17-29(26)16-20-8-3-1-4-9-20)18-30(27(32)28-25)23-12-7-13-24(14-23)33-19-21-10-5-2-6-11-21/h1-15,17H,16,18-19H2,(H,28,32)" 
8LP InChIKey         InChI                1.03  BHMKGMWMMMZMJN-UHFFFAOYSA-N                                                                                                                                    
8LP SMILES_CANONICAL CACTVS               3.385 "O=C1NC2=CC(=O)N(Cc3ccccc3)C=C2CN1c4cccc(OCc5ccccc5)c4"                                                                                                        
8LP SMILES           CACTVS               3.385 "O=C1NC2=CC(=O)N(Cc3ccccc3)C=C2CN1c4cccc(OCc5ccccc5)c4"                                                                                                        
8LP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN2C=C3CN(C(=O)NC3=CC2=O)c4cccc(c4)OCc5ccccc5"                                                                                                      
8LP SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN2C=C3CN(C(=O)NC3=CC2=O)c4cccc(c4)OCc5ccccc5"                                                                                                      
# 
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 
8LP "SYSTEMATIC NAME" ACDLabs              12.01 "6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione"    
8LP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-phenylmethoxyphenyl)-6-(phenylmethyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8LP "Create component" 2017-02-15 RCSB 
8LP "Initial release"  2017-07-19 RCSB 
# 
