data_A80
# 
_chem_comp.id                                    A80 
_chem_comp.name                                  "N-(5,5,8,8-TETRAMETHYL-5,8-DIHYDRO-NAPHTHALEN-2-YL)-TEREPHTHALAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        349.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A80 
_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        2CBR 
_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 
A80 C1   C1   C 0 1 N N N 29.076 81.955 5.470  -1.743 -0.281 4.113  C1   A80 1  
A80 C2   C2   C 0 1 N N N 29.393 82.331 4.009  -1.407 0.250  5.471  C2   A80 2  
A80 C3   C3   C 0 1 N N N 28.465 83.473 3.493  -0.196 0.486  5.866  C3   A80 3  
A80 C4   C4   C 0 1 N N N 27.004 83.007 3.391  1.009  0.253  5.012  C4   A80 4  
A80 C5   C5   C 0 1 Y N N 26.534 82.256 4.697  0.652  0.229  3.552  C5   A80 5  
A80 C6   C6   C 0 1 Y N N 25.159 82.075 4.984  1.652  0.465  2.618  C6   A80 6  
A80 C7   C7   C 0 1 Y N N 24.738 81.432 6.156  1.365  0.451  1.269  C7   A80 7  
A80 C8   C8   C 0 1 Y N N 25.680 80.939 7.110  0.068  0.198  0.842  C8   A80 8  
A80 C9   C9   C 0 1 Y N N 27.062 81.126 6.881  -0.929 -0.037 1.777  C9   A80 9  
A80 C10  C10  C 0 1 Y N N 27.533 81.775 5.702  -0.635 -0.021 3.131  C10  A80 10 
A80 N11  N11  N 0 1 N N N 25.285 80.239 8.301  -0.231 0.181  -0.523 N11  A80 11 
A80 C12  C12  C 0 1 N N N 24.004 79.995 8.707  0.686  -0.254 -1.408 C12  A80 12 
A80 C13  C13  C 0 1 Y N N 23.755 79.212 9.955  0.417  -0.158 -2.861 C13  A80 13 
A80 C14  C14  C 0 1 Y N N 24.839 78.747 10.741 1.367  -0.610 -3.778 C14  A80 14 
A80 C15  C15  C 0 1 Y N N 24.588 77.972 11.892 1.116  -0.520 -5.130 C15  A80 15 
A80 C16  C16  C 0 1 Y N N 23.255 77.658 12.265 -0.087 0.021  -5.582 C16  A80 16 
A80 C17  C17  C 0 1 Y N N 22.172 78.130 11.487 -1.037 0.473  -4.665 C17  A80 17 
A80 C18  C18  C 0 1 Y N N 22.416 78.898 10.338 -0.789 0.378  -3.313 C18  A80 18 
A80 C19  C19  C 0 1 N N N 22.998 76.848 13.432 -0.356 0.118  -7.034 C19  A80 19 
A80 C20  C20  C 0 1 N N N 29.636 83.062 6.371  -1.981 -1.789 4.212  C20  A80 20 
A80 C21  C21  C 0 1 N N N 29.801 80.662 5.844  -3.022 0.394  3.614  C21  A80 21 
A80 C22  C22  C 0 1 N N N 26.102 84.218 3.113  2.022  1.373  5.262  C22  A80 22 
A80 C23  C23  C 0 1 N N N 26.894 82.064 2.186  1.642  -1.086 5.394  C23  A80 23 
A80 O24  O24  O 0 1 N N N 23.030 80.396 8.050  1.734  -0.726 -1.015 O24  A80 24 
A80 O25  O25  O 0 1 N N N 23.259 75.616 13.409 -1.518 0.641  -7.470 O25  A80 25 
A80 O26  O26  O 0 1 N N N 22.295 77.300 14.345 0.470  -0.274 -7.832 O26  A80 26 
A80 H2   H2   H 0 1 N N N 30.181 81.845 3.410  -2.217 0.448  6.158  H2   A80 27 
A80 H3   H3   H 0 1 N N N 28.802 84.490 3.231  -0.050 0.870  6.865  H3   A80 28 
A80 H6   H6   H 0 1 N N N 24.397 82.444 4.277  2.661  0.662  2.950  H6   A80 29 
A80 H7   H7   H 0 1 N N N 23.655 81.312 6.329  2.147  0.635  0.547  H7   A80 30 
A80 H9   H9   H 0 1 N N N 27.782 80.760 7.632  -1.938 -0.235 1.448  H9   A80 31 
A80 H11  H11  H 0 1 N N N 25.997 79.872 8.932  -1.099 0.484  -0.833 H11  A80 32 
A80 H14  H14  H 0 1 N N N 25.877 78.988 10.457 2.298  -1.029 -3.428 H14  A80 33 
A80 H15  H15  H 0 1 N N N 25.434 77.611 12.500 1.852  -0.869 -5.840 H15  A80 34 
A80 H17  H17  H 0 1 N N N 21.133 77.898 11.777 -1.969 0.892  -5.015 H17  A80 35 
A80 H18  H18  H 0 1 N N N 21.560 79.252 9.739  -1.524 0.727  -2.603 H18  A80 36 
A80 H201 1H20 H 0 0 N N N 29.406 82.790 7.427  -2.807 -1.983 4.897  H201 A80 37 
A80 H202 2H20 H 0 0 N N N 30.721 83.252 6.198  -2.226 -2.184 3.226  H202 A80 38 
A80 H203 3H20 H 0 0 N N N 29.262 84.075 6.094  -1.079 -2.276 4.584  H203 A80 39 
A80 H211 1H21 H 0 0 N N N 29.571 80.390 6.900  -3.838 0.181  4.303  H211 A80 40 
A80 H212 2H21 H 0 0 N N N 29.566 79.831 5.137  -2.865 1.471  3.557  H212 A80 41 
A80 H213 3H21 H 0 0 N N N 30.898 80.728 5.657  -3.272 0.011  2.625  H213 A80 42 
A80 H221 1H22 H 0 0 N N N 25.042 83.879 3.039  2.298  1.385  6.316  H221 A80 43 
A80 H222 2H22 H 0 0 N N N 26.235 85.026 3.869  2.911  1.200  4.655  H222 A80 44 
A80 H223 3H22 H 0 0 N N N 26.427 84.788 2.211  1.578  2.331  4.991  H223 A80 45 
A80 H231 1H23 H 0 0 N N N 25.834 81.725 2.112  1.919  -1.070 6.448  H231 A80 46 
A80 H232 2H23 H 0 0 N N N 27.267 82.524 1.241  0.925  -1.889 5.219  H232 A80 47 
A80 H233 3H23 H 0 0 N N N 27.616 81.215 2.233  2.531  -1.254 4.787  H233 A80 48 
A80 H25  H25  H 0 1 N N N 23.089 75.083 14.177 -1.693 0.704  -8.419 H25  A80 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 
A80 C1  C2   SING N N 1  
A80 C1  C10  SING N N 2  
A80 C1  C20  SING N N 3  
A80 C1  C21  SING N N 4  
A80 C2  C3   DOUB N N 5  
A80 C2  H2   SING N N 6  
A80 C3  C4   SING N N 7  
A80 C3  H3   SING N N 8  
A80 C4  C5   SING N N 9  
A80 C4  C22  SING N N 10 
A80 C4  C23  SING N N 11 
A80 C5  C6   DOUB Y N 12 
A80 C5  C10  SING Y N 13 
A80 C6  C7   SING Y N 14 
A80 C6  H6   SING N N 15 
A80 C7  C8   DOUB Y N 16 
A80 C7  H7   SING N N 17 
A80 C8  C9   SING Y N 18 
A80 C8  N11  SING N N 19 
A80 C9  C10  DOUB Y N 20 
A80 C9  H9   SING N N 21 
A80 N11 C12  SING N N 22 
A80 N11 H11  SING N N 23 
A80 C12 C13  SING N N 24 
A80 C12 O24  DOUB N N 25 
A80 C13 C14  DOUB Y N 26 
A80 C13 C18  SING Y N 27 
A80 C14 C15  SING Y N 28 
A80 C14 H14  SING N N 29 
A80 C15 C16  DOUB Y N 30 
A80 C15 H15  SING N N 31 
A80 C16 C17  SING Y N 32 
A80 C16 C19  SING N N 33 
A80 C17 C18  DOUB Y N 34 
A80 C17 H17  SING N N 35 
A80 C18 H18  SING N N 36 
A80 C19 O25  SING N N 37 
A80 C19 O26  DOUB N N 38 
A80 C20 H201 SING N N 39 
A80 C20 H202 SING N N 40 
A80 C20 H203 SING N N 41 
A80 C21 H211 SING N N 42 
A80 C21 H212 SING N N 43 
A80 C21 H213 SING N N 44 
A80 C22 H221 SING N N 45 
A80 C22 H222 SING N N 46 
A80 C22 H223 SING N N 47 
A80 C23 H231 SING N N 48 
A80 C23 H232 SING N N 49 
A80 C23 H233 SING N N 50 
A80 O25 H25  SING N N 51 
# 
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 
A80 SMILES           ACDLabs              10.04 O=C(O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(C=CC3(C)C)(C)C                                                                                          
A80 InChI            InChI                1.02b InChI=1/C22H23NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-13H,1-4H3,(H,23,24)(H,25,26)/f/h23,25H 
A80 InChIKey         InChI                1.02b WBOCVKMMQAUCOC-HPRFPMAVCR                                                                                                                  
A80 SMILES_CANONICAL CACTVS               3.341 CC1(C)C=CC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12                                                                                          
A80 SMILES           CACTVS               3.341 CC1(C)C=CC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12                                                                                          
A80 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(C=CC(c2c1ccc(c2)NC(=O)c3ccc(cc3)C(=O)O)(C)C)C                                                                                          
A80 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C=CC(c2c1ccc(c2)NC(=O)c3ccc(cc3)C(=O)O)(C)C)C                                                                                          
# 
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 
A80 "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(5,5,8,8-tetramethyl-5,8-dihydronaphthalen-2-yl)carbamoyl]benzoic acid" 
A80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(5,5,8,8-tetramethylnaphthalen-2-yl)carbamoyl]benzoic acid"             
# 
