data_GG1
# 
_chem_comp.id                                    GG1 
_chem_comp.name                                  "4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H20 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        424.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GG1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
GG1 N1   N1   N 0 1 Y N N 6.116  33.545 4.575  -0.152 -4.627 -0.030 N1   GG1 1  
GG1 C4   C4   C 0 1 N N N 6.186  34.096 8.237  0.885  -7.023 2.605  C4   GG1 2  
GG1 C5   C5   C 0 1 Y N N 7.795  34.597 6.492  0.955  -4.574 2.595  C5   GG1 3  
GG1 C6   C6   C 0 1 Y N N 8.964  34.562 2.483  0.194  -0.929 0.528  C6   GG1 4  
GG1 C7   C7   C 0 1 N N N 10.969 35.566 3.106  1.035  0.346  2.433  C7   GG1 5  
GG1 C8   C8   C 0 1 Y N N 9.819  35.095 3.456  0.733  -0.903 1.807  C8   GG1 6  
GG1 C10  C10  C 0 1 Y N N 7.512  30.589 10.394 -2.497 -8.300 4.900  C10  GG1 7  
GG1 C13  C13  C 0 1 Y N N 6.283  30.570 9.715  -1.523 -7.490 5.484  C13  GG1 8  
GG1 C15  C15  C 0 1 Y N N 5.852  31.696 9.015  -0.421 -7.074 4.736  C15  GG1 9  
GG1 C17  C17  C 0 1 Y N N 7.868  32.864 9.663  -1.267 -8.279 2.820  C17  GG1 10 
GG1 C20  C20  C 0 1 Y N N 14.483 35.701 2.749  0.365  3.292  4.242  C20  GG1 11 
GG1 C21  C21  C 0 1 Y N N 6.646  32.848 8.984  -0.301 -7.471 3.410  C21  GG1 12 
GG1 C22  C22  C 0 1 Y N N 8.182  34.587 5.156  0.683  -3.326 1.862  C22  GG1 13 
GG1 C24  C24  C 0 1 N N N 7.987  29.391 11.177 -3.645 -8.735 5.680  C24  GG1 14 
GG1 C26  C26  C 0 1 N N N 12.011 35.983 2.728  1.284  1.398  2.960  C26  GG1 15 
GG1 O6   O6   O 0 1 N N N 7.480  28.292 11.040 -3.857 -8.447 6.862  O6   GG1 16 
GG1 O5   O5   O 0 1 N N N 8.937  29.524 12.091 -4.497 -9.516 4.961  O5   GG1 17 
GG1 C19  C19  C 0 1 Y N N 8.301  31.741 10.362 -2.369 -8.694 3.568  C19  GG1 18 
GG1 N6   N6   N 0 1 Y N N 6.598  34.088 6.829  0.634  -5.758 1.920  N6   GG1 19 
GG1 O2   O2   O 0 1 N N N 8.542  35.073 7.383  1.434  -4.514 3.725  O2   GG1 20 
GG1 C3   C3   C 0 1 Y N N 7.316  34.046 4.189  0.141  -3.370 0.576  C3   GG1 21 
GG1 C2   C2   C 0 1 Y N N 7.720  34.035 2.850  -0.100 -2.151 -0.083 C2   GG1 22 
GG1 C25  C25  C 0 1 N N N 5.156  32.963 3.632  -0.719 -4.646 -1.378 C25  GG1 23 
GG1 C1   C1   C 0 1 Y N N 5.771  33.572 5.884  0.085  -5.848 0.621  C1   GG1 24 
GG1 O1   O1   O 0 1 N N N 4.660  33.101 6.228  -0.167 -6.940 0.098  O1   GG1 25 
GG1 C23  C23  C 0 1 Y N N 9.431  35.098 4.789  0.979  -2.098 2.476  C23  GG1 26 
GG1 C11  C11  C 0 1 N N N 13.295 36.494 2.215  1.585  2.683  3.604  C11  GG1 27 
GG1 C16  C16  C 0 1 Y N N 15.749 35.891 2.186  -0.440 4.144  3.500  C16  GG1 28 
GG1 C18  C18  C 0 1 Y N N 16.856 35.194 2.663  -1.570 4.709  4.091  C18  GG1 29 
GG1 C14  C14  C 0 1 Y N N 14.338 34.800 3.806  0.064  2.993  5.563  C14  GG1 30 
GG1 C12  C12  C 0 1 Y N N 15.440 34.094 4.291  -1.066 3.557  6.154  C12  GG1 31 
GG1 C9   C9   C 0 1 Y N N 16.702 34.293 3.718  -1.883 4.415  5.418  C9   GG1 32 
GG1 H41  1H4  H 0 1 N N N 6.627  34.978 8.725  1.760  -6.890 3.250  H41  GG1 33 
GG1 H42  2H4  H 0 1 N N N 5.087  34.121 8.267  1.149  -7.768 1.847  H42  GG1 34 
GG1 H6   H6   H 0 1 N N N 9.265  34.558 1.446  -0.006 -0.007 -0.013 H6   GG1 35 
GG1 H13  H13  H 0 1 N N N 5.670  29.681 9.735  -1.613 -7.175 6.520  H13  GG1 36 
GG1 H15  H15  H 0 1 N N N 4.905  31.679 8.496  0.332  -6.442 5.199  H15  GG1 37 
GG1 H17  H17  H 0 1 N N N 8.480  33.754 9.645  -1.176 -8.591 1.783  H17  GG1 38 
GG1 HO5  HO5  H 0 1 N N N 9.082  28.690 12.522 -5.275 -9.814 5.478  HO5  GG1 39 
GG1 H19  H19  H 0 1 N N N 9.248  31.760 10.880 -3.121 -9.325 3.103  H19  GG1 40 
GG1 H2   H2   H 0 1 N N N 7.069  33.618 2.096  -0.521 -2.116 -1.084 H2   GG1 41 
GG1 H251 1H25 H 0 0 N N N 4.189  32.817 4.136  -0.113 -4.031 -2.049 H251 GG1 42 
GG1 H252 2H25 H 0 0 N N N 5.025  33.642 2.776  -1.739 -4.252 -1.364 H252 GG1 43 
GG1 H253 3H25 H 0 0 N N N 5.534  31.993 3.276  -0.743 -5.668 -1.764 H253 GG1 44 
GG1 H23  H23  H 0 1 N N N 10.094 35.495 5.543  1.401  -2.069 3.479  H23  GG1 45 
GG1 H111 1H11 H 0 0 N N N 13.289 36.420 1.117  2.367  2.549  4.361  H111 GG1 46 
GG1 H112 2H11 H 0 0 N N N 13.404 37.536 2.549  2.002  3.382  2.868  H112 GG1 47 
GG1 H16  H16  H 0 1 N N N 15.870 36.588 1.370  -0.204 4.379  2.465  H16  GG1 48 
GG1 H18  H18  H 0 1 N N N 17.828 35.350 2.219  -2.207 5.377  3.518  H18  GG1 49 
GG1 H14  H14  H 0 1 N N N 13.366 34.648 4.251  0.695  2.325  6.144  H14  GG1 50 
GG1 H12  H12  H 0 1 N N N 15.320 33.396 5.106  -1.310 3.329  7.188  H12  GG1 51 
GG1 H9   H9   H 0 1 N N N 17.557 33.749 4.092  -2.763 4.855  5.879  H9   GG1 52 
# 
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 
GG1 N1  C25  SING N N 1  
GG1 N1  C3   SING Y N 2  
GG1 N1  C1   SING Y N 3  
GG1 C4  N6   SING N N 4  
GG1 C4  C21  SING N N 5  
GG1 C4  H41  SING N N 6  
GG1 C4  H42  SING N N 7  
GG1 C5  C22  SING Y N 8  
GG1 C5  N6   SING Y N 9  
GG1 C5  O2   DOUB N N 10 
GG1 C6  C2   DOUB Y N 11 
GG1 C6  C8   SING Y N 12 
GG1 C6  H6   SING N N 13 
GG1 C7  C26  TRIP N N 14 
GG1 C7  C8   SING N N 15 
GG1 C8  C23  DOUB Y N 16 
GG1 C10 C13  DOUB Y N 17 
GG1 C10 C19  SING Y N 18 
GG1 C10 C24  SING N N 19 
GG1 C13 C15  SING Y N 20 
GG1 C13 H13  SING N N 21 
GG1 C15 C21  DOUB Y N 22 
GG1 C15 H15  SING N N 23 
GG1 C17 C21  SING Y N 24 
GG1 C17 C19  DOUB Y N 25 
GG1 C17 H17  SING N N 26 
GG1 C20 C16  SING Y N 27 
GG1 C20 C11  SING N N 28 
GG1 C20 C14  DOUB Y N 29 
GG1 C22 C3   DOUB Y N 30 
GG1 C22 C23  SING Y N 31 
GG1 C24 O6   DOUB N N 32 
GG1 C24 O5   SING N N 33 
GG1 C26 C11  SING N N 34 
GG1 O5  HO5  SING N N 35 
GG1 C19 H19  SING N N 36 
GG1 N6  C1   SING Y N 37 
GG1 C3  C2   SING Y N 38 
GG1 C2  H2   SING N N 39 
GG1 C25 H251 SING N N 40 
GG1 C25 H252 SING N N 41 
GG1 C25 H253 SING N N 42 
GG1 C1  O1   DOUB N N 43 
GG1 C23 H23  SING N N 44 
GG1 C11 H111 SING N N 45 
GG1 C11 H112 SING N N 46 
GG1 C16 C18  DOUB Y N 47 
GG1 C16 H16  SING N N 48 
GG1 C18 C9   SING Y N 49 
GG1 C18 H18  SING N N 50 
GG1 C14 C12  SING Y N 51 
GG1 C14 H14  SING N N 52 
GG1 C12 C9   DOUB Y N 53 
GG1 C12 H12  SING N N 54 
GG1 C9  H9   SING N N 55 
# 
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 
GG1 SMILES           ACDLabs              10.04 O=C(O)c1ccc(cc1)CN4C(=O)c3c(ccc(C#CCc2ccccc2)c3)N(C4=O)C                                                                                                           
GG1 InChI            InChI                1.02b InChI=1/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)/f/h30H 
GG1 InChIKey         InChI                1.02b FLTYDFYSVZBKOB-SREBMQDQCR                                                                                                                                          
GG1 SMILES_CANONICAL CACTVS               3.341 CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4                                                                                                           
GG1 SMILES           CACTVS               3.341 CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4                                                                                                           
GG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1c2ccc(cc2C(=O)N(C1=O)Cc3ccc(cc3)C(=O)O)C#CCc4ccccc4                                                                                                             
GG1 SMILES           "OpenEye OEToolkits" 1.5.0 CN1c2ccc(cc2C(=O)N(C1=O)Cc3ccc(cc3)C(=O)O)C#CCc4ccccc4                                                                                                             
# 
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 
GG1 "SYSTEMATIC NAME" ACDLabs              10.04 "4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid" 
GG1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid"                    
# 
