data_564
# 
_chem_comp.id                                    564 
_chem_comp.name                                  "6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CD564 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-08 
_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                        386.483 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     564 
_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        1FCY 
_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 
564 C1   C1   C 0 1 N N N 34.633 18.379 88.337 1.082  -0.317 6.899  C1   564 1  
564 C2   C2   C 0 1 Y N N 35.552 17.441 87.713 0.693  -0.217 5.478  C2   564 2  
564 C3   C3   C 0 1 Y N N 35.622 16.112 88.253 1.664  -0.390 4.475  C3   564 3  
564 C4   C4   C 0 1 Y N N 36.506 15.212 87.669 1.330  -0.302 3.162  C4   564 4  
564 C5   C5   C 0 1 Y N N 37.313 15.574 86.559 -0.000 -0.036 2.789  C5   564 5  
564 C10  C10  C 0 1 Y N N 37.234 16.870 86.053 -0.989 0.139  3.791  C10  564 6  
564 C11  C11  C 0 1 Y N N 36.356 17.805 86.630 -0.625 0.045  5.142  C11  564 7  
564 C15  C15  C 0 1 Y N N 42.780 13.863 81.847 -0.322 -0.196 -3.595 C15  564 8  
564 C16  C16  C 0 1 N N N 43.192 13.000 80.664 -0.665 -0.861 -4.902 C16  564 9  
564 C17  C17  C 0 1 N N N 44.605 13.308 80.211 0.301  -0.421 -5.999 C17  564 10 
564 C18  C18  C 0 1 N N N 45.002 14.727 80.269 1.733  -0.614 -5.487 C18  564 11 
564 C19  C19  C 0 1 N N N 44.877 15.337 81.641 1.998  0.419  -4.395 C19  564 12 
564 C20  C20  C 0 1 Y N N 43.540 14.940 82.310 0.903  0.387  -3.359 C20  564 13 
564 C23  C23  C 0 1 N N N 42.211 13.296 79.520 -2.091 -0.478 -5.304 C23  564 14 
564 C24  C24  C 0 1 N N N 43.164 11.534 81.031 -0.579 -2.379 -4.733 C24  564 15 
564 C25  C25  C 0 1 N N N 44.857 16.825 81.331 3.337  0.111  -3.723 C25  564 16 
564 C26  C26  C 0 1 N N N 46.030 15.021 82.606 2.057  1.813  -5.023 C26  564 17 
564 O1   O1   O 0 1 N N N 34.188 18.116 89.416 0.247  -0.168 7.769  O1   564 18 
564 O2   O2   O 0 1 N N N 34.340 19.452 87.662 2.362  -0.573 7.231  O2   564 19 
564 C6   C6   C 0 1 Y N N 38.200 14.650 85.949 -0.365 0.052  1.437  C6   564 20 
564 C7   C7   C 0 1 Y N N 39.009 14.988 84.870 -1.683 0.320  1.102  C7   564 21 
564 C8   C8   C 0 1 Y N N 38.887 16.313 84.390 -2.654 0.492  2.106  C8   564 22 
564 C9   C9   C 0 1 Y N N 38.031 17.234 84.956 -2.320 0.405  3.418  C9   564 23 
564 C13  C13  C 0 1 Y N N 41.155 14.329 83.598 -1.035 0.409  -1.371 C13  564 24 
564 C14  C14  C 0 1 Y N N 41.588 13.566 82.499 -1.292 -0.185 -2.605 C14  564 25 
564 C21  C21  C 0 1 Y N N 43.115 15.696 83.400 1.164  0.981  -2.129 C21  564 26 
564 C22  C22  C 0 1 Y N N 41.966 15.378 84.003 0.210  0.996  -1.138 C22  564 27 
564 C12  C12  C 0 1 N N N 39.917 13.991 84.245 -2.072 0.419  -0.319 C12  564 28 
564 O3   O3   O 0 1 N N N 39.514 12.797 84.310 -3.246 0.510  -0.623 O3   564 29 
564 H3   H3   H 0 1 N N N 35.003 15.786 89.106 2.687  -0.594 4.753  H3   564 30 
564 H4   H4   H 0 1 N N N 36.568 14.195 88.092 2.087  -0.436 2.403  H4   564 31 
564 H11  H11  H 0 1 N N N 36.297 18.831 86.230 -1.367 0.177  5.916  H11  564 32 
564 H171 1H17 H 0 0 N N N 45.331 12.686 80.784 0.134  0.630  -6.236 H171 564 33 
564 H172 2H17 H 0 0 N N N 44.769 12.909 79.182 0.144  -1.027 -6.892 H172 564 34 
564 H181 1H18 H 0 0 N N N 46.034 14.862 79.871 2.438  -0.472 -6.306 H181 564 35 
564 H182 2H18 H 0 0 N N N 44.432 15.325 79.519 1.844  -1.618 -5.077 H182 564 36 
564 H231 1H23 H 0 0 N N N 42.513 12.663 78.652 -2.785 -0.791 -4.523 H231 564 37 
564 H232 2H23 H 0 0 N N N 41.144 13.154 79.812 -2.155 0.601  -5.434 H232 564 38 
564 H233 3H23 H 0 0 N N N 42.149 14.380 79.268 -2.351 -0.974 -6.239 H233 564 39 
564 H241 1H24 H 0 0 N N N 43.466 10.901 80.163 -1.268 -2.697 -3.951 H241 564 40 
564 H242 2H24 H 0 0 N N N 43.786 11.322 81.931 -0.846 -2.865 -5.672 H242 564 41 
564 H243 3H24 H 0 0 N N N 42.171 11.229 81.437 0.437  -2.656 -4.456 H243 564 42 
564 H251 1H25 H 0 0 N N N 44.764 17.276 82.346 3.534  0.853  -2.949 H251 564 43 
564 H252 2H25 H 0 0 N N N 45.721 17.192 80.729 3.299  -0.881 -3.274 H252 564 44 
564 H253 3H25 H 0 0 N N N 44.076 17.143 80.601 4.133  0.143  -4.468 H253 564 45 
564 H261 1H26 H 0 0 N N N 45.937 15.472 83.621 2.255  2.553  -4.248 H261 564 46 
564 H262 2H26 H 0 0 N N N 46.169 13.917 82.688 2.854  1.843  -5.767 H262 564 47 
564 H263 3H26 H 0 0 N N N 47.004 15.308 82.146 1.104  2.036  -5.503 H263 564 48 
564 HO2  HO2  H 0 1 N N N 33.739 20.064 88.069 2.617  -0.638 8.162  HO2  564 49 
564 H6   H6   H 0 1 N N N 38.263 13.617 86.332 0.375  -0.083 0.663  H6   564 50 
564 H8   H8   H 0 1 N N N 39.491 16.645 83.529 -3.677 0.696  1.828  H8   564 51 
564 H9   H9   H 0 1 N N N 37.984 18.252 84.535 -3.076 0.540  4.177  H9   564 52 
564 H14  H14  H 0 1 N N N 40.980 12.717 82.141 -2.254 -0.640 -2.791 H14  564 53 
564 H21  H21  H 0 1 N N N 43.692 16.552 83.788 2.127  1.436  -1.949 H21  564 54 
564 H22  H22  H 0 1 N N N 41.677 16.002 84.864 0.423  1.459  -0.185 H22  564 55 
# 
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 
564 C1  C2   SING N N 1  
564 C1  O1   DOUB N N 2  
564 C1  O2   SING N N 3  
564 C2  C3   DOUB Y N 4  
564 C2  C11  SING Y N 5  
564 C3  C4   SING Y N 6  
564 C3  H3   SING N N 7  
564 C4  C5   DOUB Y N 8  
564 C4  H4   SING N N 9  
564 C5  C10  SING Y N 10 
564 C5  C6   SING Y N 11 
564 C10 C11  DOUB Y N 12 
564 C10 C9   SING Y N 13 
564 C11 H11  SING N N 14 
564 C15 C16  SING N N 15 
564 C15 C20  DOUB Y N 16 
564 C15 C14  SING Y N 17 
564 C16 C17  SING N N 18 
564 C16 C23  SING N N 19 
564 C16 C24  SING N N 20 
564 C17 C18  SING N N 21 
564 C17 H171 SING N N 22 
564 C17 H172 SING N N 23 
564 C18 C19  SING N N 24 
564 C18 H181 SING N N 25 
564 C18 H182 SING N N 26 
564 C19 C20  SING N N 27 
564 C19 C25  SING N N 28 
564 C19 C26  SING N N 29 
564 C20 C21  SING Y N 30 
564 C23 H231 SING N N 31 
564 C23 H232 SING N N 32 
564 C23 H233 SING N N 33 
564 C24 H241 SING N N 34 
564 C24 H242 SING N N 35 
564 C24 H243 SING N N 36 
564 C25 H251 SING N N 37 
564 C25 H252 SING N N 38 
564 C25 H253 SING N N 39 
564 C26 H261 SING N N 40 
564 C26 H262 SING N N 41 
564 C26 H263 SING N N 42 
564 O2  HO2  SING N N 43 
564 C6  C7   DOUB Y N 44 
564 C6  H6   SING N N 45 
564 C7  C8   SING Y N 46 
564 C7  C12  SING N N 47 
564 C8  C9   DOUB Y N 48 
564 C8  H8   SING N N 49 
564 C9  H9   SING N N 50 
564 C13 C14  DOUB Y N 51 
564 C13 C22  SING Y N 52 
564 C13 C12  SING N N 53 
564 C14 H14  SING N N 54 
564 C21 C22  DOUB Y N 55 
564 C21 H21  SING N N 56 
564 C22 H22  SING N N 57 
564 C12 O3   DOUB N N 58 
# 
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 
564 SMILES           ACDLabs              10.04 O=C(O)c2ccc1cc(ccc1c2)C(=O)c3ccc4c(c3)C(CCC4(C)C)(C)C                                                                                                   
564 InChI            InChI                1.02b InChI=1/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)/f/h28H 
564 InChIKey         InChI                1.02b RWYREGSYPCNZTL-LBOYIXSDCK                                                                                                                               
564 SMILES_CANONICAL CACTVS               3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(O)=O                                                                                                   
564 SMILES           CACTVS               3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(O)=O                                                                                                   
564 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(CCC(c2c1ccc(c2)C(=O)c3ccc4cc(ccc4c3)C(=O)O)(C)C)C                                                                                                   
564 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(CCC(c2c1ccc(c2)C(=O)c3ccc4cc(ccc4c3)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 
564 "SYSTEMATIC NAME" ACDLabs              10.04 "6-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic acid" 
564 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic acid"        
# 
