data_A80
# 
_chem_comp.id                                    A80 
_chem_comp.name                                  "4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 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                    2011-09-26 
_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                        351.439 
_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        Corina 
_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  -4.065 -1.759 0.298  C1   A80 1  
A80 C2   C2   C 0 1 N N N 29.393 82.331 4.009  -5.443 -1.217 0.674  C2   A80 2  
A80 C3   C3   C 0 1 N N N 28.465 83.473 3.493  -5.864 -0.191 -0.385 C3   A80 3  
A80 C4   C4   C 0 1 N N N 27.004 83.007 3.391  -4.982 1.046  -0.235 C4   A80 4  
A80 C5   C5   C 0 1 Y N N 26.534 82.256 4.697  -3.526 0.659  -0.214 C5   A80 5  
A80 C6   C6   C 0 1 Y N N 25.159 82.075 4.984  -2.590 1.657  -0.456 C6   A80 6  
A80 C7   C7   C 0 1 Y N N 24.738 81.432 6.156  -1.241 1.372  -0.447 C7   A80 7  
A80 C8   C8   C 0 1 Y N N 25.680 80.939 7.110  -0.814 0.076  -0.193 C8   A80 8  
A80 C9   C9   C 0 1 Y N N 27.062 81.126 6.881  -1.748 -0.919 0.047  C9   A80 9  
A80 C10  C10  C 0 1 Y N N 27.533 81.775 5.702  -3.105 -0.629 0.035  C10  A80 10 
A80 N11  N11  N 0 1 N N N 25.285 80.239 8.301  0.552  -0.225 -0.180 N11  A80 11 
A80 C12  C12  C 0 1 N N N 24.004 79.995 8.707  1.440  0.694  0.250  C12  A80 12 
A80 C13  C13  C 0 1 Y N N 23.755 79.212 9.955  2.891  0.421  0.155  C13  A80 13 
A80 C14  C14  C 0 1 Y N N 24.839 78.747 10.741 3.810  1.373  0.601  C14  A80 14 
A80 C15  C15  C 0 1 Y N N 24.588 77.972 11.892 5.162  1.119  0.512  C15  A80 15 
A80 C16  C16  C 0 1 Y N N 23.255 77.658 12.265 5.612  -0.089 -0.023 C16  A80 16 
A80 C17  C17  C 0 1 Y N N 22.172 78.130 11.487 4.693  -1.041 -0.468 C17  A80 17 
A80 C18  C18  C 0 1 Y N N 22.416 78.898 10.338 3.341  -0.789 -0.374 C18  A80 18 
A80 C19  C19  C 0 1 N N N 22.998 76.848 13.432 7.063  -0.361 -0.119 C19  A80 19 
A80 C20  C20  C 0 1 N N N 29.636 83.062 6.371  -4.189 -2.620 -0.961 C20  A80 20 
A80 C21  C21  C 0 1 N N N 29.801 80.662 5.844  -3.531 -2.618 1.446  C21  A80 21 
A80 C22  C22  C 0 1 N N N 26.102 84.218 3.113  -5.236 1.992  -1.410 C22  A80 22 
A80 C23  C23  C 0 1 N N N 26.894 82.064 2.186  -5.333 1.761  1.072  C23  A80 23 
A80 O24  O24  O 0 1 N N N 23.030 80.396 8.050  1.048  1.746  0.716  O24  A80 24 
A80 O25  O25  O 0 1 N N N 23.259 75.616 13.409 7.497  -1.527 -0.635 O25  A80 25 
A80 O26  O26  O 0 1 N N N 22.295 77.300 14.345 7.863  0.467  0.268  O26  A80 26 
A80 H2   H2   H 0 1 N N N 30.438 82.671 3.950  -6.164 -2.034 0.702  H2   A80 27 
A80 H21  H21  H 0 1 N N N 29.246 81.443 3.376  -5.394 -0.736 1.651  H21  A80 28 
A80 H3   H3   H 0 1 N N N 28.520 84.319 4.194  -5.734 -0.617 -1.380 H3   A80 29 
A80 H4   H4   H 0 1 N N N 28.808 83.786 2.496  -6.909 0.082  -0.236 H4   A80 30 
A80 H6   H6   H 0 1 N N N 24.420 82.440 4.286  -2.922 2.665  -0.654 H6   A80 31 
A80 H7   H7   H 0 1 N N N 23.681 81.307 6.341  -0.521 2.154  -0.637 H7   A80 32 
A80 H9   H9   H 0 1 N N N 27.774 80.771 7.612  -1.418 -1.929 0.244  H9   A80 33 
A80 H11  H11  H 0 1 N N N 26.018 79.898 8.889  0.861  -1.094 -0.480 H11  A80 34 
A80 H14  H14  H 0 1 N N N 25.854 78.986 10.459 3.463  2.307  1.015  H14  A80 35 
A80 H15  H15  H 0 1 N N N 25.413 77.616 12.492 5.873  1.856  0.856  H15  A80 36 
A80 H17  H17  H 0 1 N N N 21.158 77.899 11.777 5.040  -1.975 -0.882 H17  A80 37 
A80 H18  H18  H 0 1 N N N 21.588 79.253 9.742  2.629  -1.527 -0.715 H18  A80 38 
A80 H201 H201 H 0 0 N N N 29.425 82.821 7.423  -4.579 -2.014 -1.779 H201 A80 39 
A80 H202 H202 H 0 0 N N N 30.723 83.139 6.224  -3.207 -3.009 -1.233 H202 A80 40 
A80 H203 H203 H 0 0 N N N 29.162 84.020 6.112  -4.868 -3.450 -0.768 H203 A80 41 
A80 H211 H211 H 0 0 N N N 29.570 80.400 6.887  -4.214 -3.449 1.626  H211 A80 42 
A80 H212 H212 H 0 0 N N N 29.469 79.850 5.180  -2.548 -3.007 1.181  H212 A80 43 
A80 H213 H213 H 0 0 N N N 30.886 80.805 5.734  -3.451 -2.011 2.347  H213 A80 44 
A80 H221 H221 H 0 0 N N N 25.055 83.887 3.040  -6.285 2.290  -1.417 H221 A80 45 
A80 H222 H222 H 0 0 N N N 26.200 84.944 3.933  -4.608 2.877  -1.307 H222 A80 46 
A80 H223 H223 H 0 0 N N N 26.404 84.691 2.167  -4.996 1.484  -2.344 H223 A80 47 
A80 H231 H231 H 0 0 N N N 25.856 81.713 2.088  -5.163 1.087  1.911  H231 A80 48 
A80 H232 H232 H 0 0 N N N 27.187 82.601 1.272  -4.705 2.645  1.182  H232 A80 49 
A80 H233 H233 H 0 0 N N N 27.560 81.201 2.334  -6.381 2.059  1.052  H233 A80 50 
A80 H25  H25  H 0 1 N N N 22.846 75.190 14.151 8.454  -1.660 -0.677 H25  A80 51 
# 
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   SING N N 5  
A80 C3  C4   SING N N 6  
A80 C4  C5   SING N N 7  
A80 C4  C22  SING N N 8  
A80 C4  C23  SING N N 9  
A80 C5  C6   DOUB Y N 10 
A80 C5  C10  SING Y N 11 
A80 C6  C7   SING Y N 12 
A80 C7  C8   DOUB Y N 13 
A80 C8  C9   SING Y N 14 
A80 C8  N11  SING N N 15 
A80 C9  C10  DOUB Y N 16 
A80 N11 C12  SING N N 17 
A80 C12 C13  SING N N 18 
A80 C12 O24  DOUB N N 19 
A80 C13 C14  DOUB Y N 20 
A80 C13 C18  SING Y N 21 
A80 C14 C15  SING Y N 22 
A80 C15 C16  DOUB Y N 23 
A80 C16 C17  SING Y N 24 
A80 C16 C19  SING N N 25 
A80 C17 C18  DOUB Y N 26 
A80 C19 O25  SING N N 27 
A80 C19 O26  DOUB N N 28 
A80 C2  H2   SING N N 29 
A80 C2  H21  SING N N 30 
A80 C3  H3   SING N N 31 
A80 C3  H4   SING N N 32 
A80 C6  H6   SING N N 33 
A80 C7  H7   SING N N 34 
A80 C9  H9   SING N N 35 
A80 N11 H11  SING N N 36 
A80 C14 H14  SING N N 37 
A80 C15 H15  SING N N 38 
A80 C17 H17  SING N N 39 
A80 C18 H18  SING N N 40 
A80 C20 H201 SING N N 41 
A80 C20 H202 SING N N 42 
A80 C20 H203 SING N N 43 
A80 C21 H211 SING N N 44 
A80 C21 H212 SING N N 45 
A80 C21 H213 SING N N 46 
A80 C22 H221 SING N N 47 
A80 C22 H222 SING N N 48 
A80 C22 H223 SING N N 49 
A80 C23 H231 SING N N 50 
A80 C23 H232 SING N N 51 
A80 C23 H233 SING N N 52 
A80 O25 H25  SING N N 53 
# 
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              12.01 "O=C(O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(CCC3(C)C)(C)C"                                                                                             
A80 InChI            InChI                1.03  "InChI=1S/C22H25NO3/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/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)" 
A80 InChIKey         InChI                1.03  MUTNCGKQJGXKEM-UHFFFAOYSA-N                                                                                                                    
A80 SMILES_CANONICAL CACTVS               3.370 "CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12"                                                                                             
A80 SMILES           CACTVS               3.370 "CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12"                                                                                             
A80 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc(cc3)C(=O)O)(C)C)C"                                                                                             
A80 SMILES           "OpenEye OEToolkits" 1.7.2 "CC1(CCC(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              12.01 "4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid" 
A80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A80 "Create component"   1999-07-08 RCSB 
A80 "Other modification" 2011-09-26 RCSB 
# 
