data_HQQ
# 
_chem_comp.id                                    HQQ 
_chem_comp.name                                  5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-08 
_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                        310.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HQQ 
_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        1G4K 
_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 
HQQ N1  N1  N 0 1 N N N 18.882 30.315 48.130 -1.486 0.867  3.231  N1  HQQ 1  
HQQ C2  C2  C 0 1 N N N 18.614 30.680 49.438 -1.586 -0.383 3.693  C2  HQQ 2  
HQQ O2  O2  O 0 1 N N N 18.942 30.018 50.460 -2.598 -0.683 4.293  O2  HQQ 3  
HQQ N3  N3  N 0 1 N N N 17.700 31.670 49.655 -0.651 -1.329 3.543  N3  HQQ 4  
HQQ C4  C4  C 0 1 N N N 17.432 32.642 48.717 0.507  -1.092 2.892  C4  HQQ 5  
HQQ O4  O4  O 0 1 N N N 16.405 33.302 48.993 1.345  -1.958 2.764  O4  HQQ 6  
HQQ C5  C5  C 0 1 N N N 17.888 32.395 47.263 0.721  0.299  2.326  C5  HQQ 7  
HQQ C6  C6  C 0 1 N N N 18.395 30.960 47.032 -0.400 1.294  2.552  C6  HQQ 8  
HQQ O6  O6  O 0 1 N N N 18.651 30.621 45.862 -0.324 2.432  2.139  O6  HQQ 9  
HQQ C7  C7  C 0 1 N N N 16.722 32.685 46.255 1.998  0.872  2.944  C7  HQQ 10 
HQQ C8  C8  C 0 1 Y N N 19.157 33.355 47.281 0.938  0.172  0.840  C8  HQQ 11 
HQQ C9  C9  C 0 1 Y N N 20.506 32.821 47.436 1.225  1.295  0.087  C9  HQQ 12 
HQQ C10 C10 C 0 1 Y N N 21.615 33.694 47.497 1.425  1.182  -1.275 C10 HQQ 13 
HQQ C11 C11 C 0 1 Y N N 21.464 35.091 47.448 1.338  -0.059 -1.887 C11 HQQ 14 
HQQ C12 C12 C 0 1 Y N N 20.137 35.646 47.318 1.050  -1.185 -1.128 C12 HQQ 15 
HQQ C13 C13 C 0 1 Y N N 19.012 34.780 47.224 0.856  -1.067 0.234  C13 HQQ 16 
HQQ O11 O11 O 0 1 N N N 22.613 35.922 47.488 1.535  -0.173 -3.226 O11 HQQ 17 
HQQ C14 C14 C 0 1 Y N N 22.402 37.336 47.598 0.308  -0.126 -3.809 C14 HQQ 18 
HQQ C15 C15 C 0 1 Y N N 23.079 38.189 46.669 -0.817 0.131  -3.039 C15 HQQ 19 
HQQ C16 C16 C 0 1 Y N N 22.854 39.606 46.728 -2.062 0.178  -3.633 C16 HQQ 20 
HQQ C17 C17 C 0 1 Y N N 21.948 40.106 47.720 -2.189 -0.030 -4.994 C17 HQQ 21 
HQQ C18 C18 C 0 1 Y N N 21.253 39.279 48.634 -1.069 -0.287 -5.764 C18 HQQ 22 
HQQ C19 C19 C 0 1 Y N N 21.476 37.870 48.569 0.179  -0.330 -5.175 C19 HQQ 23 
HQQ HN1 HN1 H 0 1 N N N 19.484 29.509 47.962 -2.216 1.486  3.387  HN1 HQQ 24 
HQQ HN3 HN3 H 0 1 N N N 17.202 31.683 50.545 -0.811 -2.211 3.913  HN3 HQQ 25 
HQQ H71 1H7 H 0 1 N N N 17.051 32.506 45.204 1.887  0.920  4.027  H71 HQQ 26 
HQQ H72 2H7 H 0 1 N N N 15.806 32.100 46.504 2.843  0.231  2.693  H72 HQQ 27 
HQQ H73 3H7 H 0 1 N N N 16.307 33.711 46.388 2.173  1.874  2.551  H73 HQQ 28 
HQQ H9  H9  H 0 1 N N N 20.691 31.736 47.508 1.293  2.262  0.563  H9  HQQ 29 
HQQ H10 H10 H 0 1 N N N 22.630 33.271 47.585 1.649  2.060  -1.863 H10 HQQ 30 
HQQ H12 H12 H 0 1 N N N 19.981 36.737 47.290 0.982  -2.153 -1.602 H12 HQQ 31 
HQQ H13 H13 H 0 1 N N N 18.008 35.221 47.104 0.633  -1.943 0.825  H13 HQQ 32 
HQQ H15 H15 H 0 1 N N N 23.764 37.760 45.918 -0.718 0.293  -1.976 H15 HQQ 33 
HQQ H16 H16 H 0 1 N N N 23.363 40.291 46.030 -2.939 0.378  -3.035 H16 HQQ 34 
HQQ H17 H17 H 0 1 N N N 21.775 41.193 47.783 -3.164 0.006  -5.457 H17 HQQ 35 
HQQ H18 H18 H 0 1 N N N 20.560 39.717 49.372 -1.171 -0.451 -6.826 H18 HQQ 36 
HQQ H19 H19 H 0 1 N N N 20.938 37.200 49.261 1.053  -0.530 -5.777 H19 HQQ 37 
# 
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 
HQQ N1  C2  SING N N 1  
HQQ N1  C6  SING N N 2  
HQQ N1  HN1 SING N N 3  
HQQ C2  O2  DOUB N N 4  
HQQ C2  N3  SING N N 5  
HQQ N3  C4  SING N N 6  
HQQ N3  HN3 SING N N 7  
HQQ C4  O4  DOUB N N 8  
HQQ C4  C5  SING N N 9  
HQQ C5  C6  SING N N 10 
HQQ C5  C7  SING N N 11 
HQQ C5  C8  SING N N 12 
HQQ C6  O6  DOUB N N 13 
HQQ C7  H71 SING N N 14 
HQQ C7  H72 SING N N 15 
HQQ C7  H73 SING N N 16 
HQQ C8  C9  DOUB Y N 17 
HQQ C8  C13 SING Y N 18 
HQQ C9  C10 SING Y N 19 
HQQ C9  H9  SING N N 20 
HQQ C10 C11 DOUB Y N 21 
HQQ C10 H10 SING N N 22 
HQQ C11 C12 SING Y N 23 
HQQ C11 O11 SING N N 24 
HQQ C12 C13 DOUB Y N 25 
HQQ C12 H12 SING N N 26 
HQQ C13 H13 SING N N 27 
HQQ O11 C14 SING N N 28 
HQQ C14 C15 DOUB Y N 29 
HQQ C14 C19 SING Y N 30 
HQQ C15 C16 SING Y N 31 
HQQ C15 H15 SING N N 32 
HQQ C16 C17 DOUB Y N 33 
HQQ C16 H16 SING N N 34 
HQQ C17 C18 SING Y N 35 
HQQ C17 H17 SING N N 36 
HQQ C18 C19 DOUB Y N 37 
HQQ C18 H18 SING N N 38 
HQQ C19 H19 SING N N 39 
# 
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 
HQQ SMILES           ACDLabs              10.04 O=C1NC(=O)NC(=O)C1(c3ccc(Oc2ccccc2)cc3)C                                                                                          
HQQ InChI            InChI                1.02b InChI=1/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)/f/h18-19H 
HQQ InChIKey         InChI                1.02b RTBMLCLTYAPKIF-VEWCPZSHCR                                                                                                         
HQQ SMILES_CANONICAL CACTVS               3.341 CC1(C(=O)NC(=O)NC1=O)c2ccc(Oc3ccccc3)cc2                                                                                          
HQQ SMILES           CACTVS               3.341 CC1(C(=O)NC(=O)NC1=O)c2ccc(Oc3ccccc3)cc2                                                                                          
HQQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(C(=O)NC(=O)NC1=O)c2ccc(cc2)Oc3ccccc3                                                                                          
HQQ SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C(=O)NC(=O)NC1=O)c2ccc(cc2)Oc3ccccc3                                                                                          
# 
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 
HQQ "SYSTEMATIC NAME" ACDLabs              10.04 5-methyl-5-(4-phenoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione 
HQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione       
# 
