data_UV8
# 
_chem_comp.id                                    UV8 
_chem_comp.name                                  "3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 Br O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-09-28 
_chem_comp.pdbx_modified_date                    2017-02-10 
_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                        427.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UV8 
_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        4WIR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
UV8 O01 O1  O  0 1 N N N 22.211 27.757 1.782 6.592  2.889  0.094  O01  UV8 1  
UV8 C02 C1  C  0 1 N N N 21.235 28.519 1.872 6.310  1.575  -0.002 C02  UV8 2  
UV8 O03 O2  O  0 1 N N N 20.158 28.204 1.308 7.212  0.762  -0.060 O03  UV8 3  
UV8 C04 C2  C  0 1 Y N N 21.320 29.768 2.653 4.907  1.122  -0.036 C04  UV8 4  
UV8 C05 C3  C  0 1 Y N N 22.440 30.557 2.651 3.869  2.058  0.025  C05  UV8 5  
UV8 C06 C4  C  0 1 Y N N 22.444 31.719 3.414 2.569  1.643  -0.005 C06  UV8 6  
UV8 C07 C5  C  0 1 Y N N 21.352 32.099 4.177 2.269  0.280  -0.098 C07  UV8 7  
UV8 C08 C6  C  0 1 N N N 21.406 33.416 5.026 0.866  -0.165 -0.132 C08  UV8 8  
UV8 C09 C7  C  0 1 N N N 22.421 34.379 5.074 -0.049 0.438  0.647  C09  UV8 9  
UV8 C10 C8  C  0 1 N N N 23.882 33.999 5.108 0.385  1.465  1.661  C10  UV8 10 
UV8 C11 C9  C  0 1 Y N N 22.096 35.690 5.828 -1.475 0.095  0.509  C11  UV8 11 
UV8 C12 C10 C  0 1 Y N N 20.765 36.144 5.976 -1.924 -1.191 0.823  C12  UV8 12 
UV8 C13 C11 C  0 1 Y N N 20.485 37.331 6.669 -3.259 -1.497 0.687  C13  UV8 13 
UV8 C14 C12 C  0 1 Y N N 21.533 38.102 7.238 -4.166 -0.541 0.243  C14  UV8 14 
UV8 C15 C13 C  0 1 Y N N 22.858 37.640 7.089 -3.731 0.731  -0.065 C15  UV8 15 
UV8 C16 C14 C  0 1 Y N N 23.126 36.434 6.382 -2.389 1.052  0.070  C16  UV8 16 
UV8 C17 C15 C  0 1 N N N 24.067 38.402 7.680 -4.663 1.814  -0.542 C17  UV8 17 
UV8 C18 C16 C  0 1 N N N 24.730 37.505 8.716 -4.952 2.776  0.613  C18  UV8 18 
UV8 C19 C17 C  0 1 N N N 25.075 38.707 6.566 -4.000 2.585  -1.685 C19  UV8 19 
UV8 C20 C18 C  0 1 N N N 23.702 39.742 8.344 -5.977 1.213  -1.036 C20  UV8 20 
UV8 C21 C19 C  0 1 N N N 22.289 39.853 8.853 -6.516 0.271  0.047  C21  UV8 21 
UV8 C22 C20 C  0 1 N N N 21.221 39.375 7.997 -5.609 -0.955 0.115  C22  UV8 22 
UV8 C23 C21 C  0 1 N N N 20.090 39.135 8.978 -6.000 -1.806 1.325  C23  UV8 23 
UV8 C24 C22 C  0 1 N N N 20.759 40.464 7.022 -5.785 -1.783 -1.160 C24  UV8 24 
UV8 C25 C23 C  0 1 Y N N 20.206 31.270 4.155 3.304  -0.662 -0.161 C25  UV8 25 
UV8 BR  BR1 BR 0 0 N N N 18.532 31.557 5.112 2.901  -2.505 -0.287 BR26 UV8 26 
UV8 C27 C24 C  0 1 Y N N 20.217 30.127 3.398 4.614  -0.242 -0.135 C27  UV8 27 
UV8 H1  H1  H  0 1 N N N 21.974 26.998 1.262 7.527  3.137  0.112  H1   UV8 28 
UV8 H2  H2  H  0 1 N N N 23.305 30.281 2.067 4.097  3.111  0.097  H2   UV8 29 
UV8 H3  H3  H  0 1 N N N 23.325 32.344 3.412 1.770  2.369  0.043  H3   UV8 30 
UV8 H4  H4  H  0 1 N N N 20.549 33.605 5.655 0.572  -0.975 -0.782 H4   UV8 31 
UV8 H7  H7  H  0 1 N N N 24.498 34.910 5.144 0.405  2.450  1.195  H7   UV8 32 
UV8 H8  H8  H  0 1 N N N 24.081 33.387 6.000 -0.318 1.472  2.495  H8   UV8 33 
UV8 H9  H9  H  0 1 N N N 24.132 33.423 4.205 1.380  1.216  2.028  H9   UV8 34 
UV8 H10 H10 H  0 1 N N N 19.955 35.570 5.551 -1.227 -1.940 1.169  H10  UV8 35 
UV8 H11 H11 H  0 1 N N N 19.462 37.662 6.771 -3.606 -2.491 0.927  H11  UV8 36 
UV8 H12 H12 H  0 1 N N N 24.146 36.094 6.276 -2.049 2.049  -0.171 H12  UV8 37 
UV8 H13 H13 H  0 1 N N N 24.013 37.281 9.520 -4.018 3.222  0.956  H13  UV8 38 
UV8 H14 H14 H  0 1 N N N 25.050 36.567 8.238 -5.627 3.561  0.272  H14  UV8 39 
UV8 H15 H15 H  0 1 N N N 25.606 38.019 9.139 -5.416 2.229  1.434  H15  UV8 40 
UV8 H16 H16 H  0 1 N N N 25.935 39.249 6.987 -3.783 1.901  -2.506 H16  UV8 41 
UV8 H17 H17 H  0 1 N N N 25.420 37.765 6.116 -4.671 3.369  -2.032 H17  UV8 42 
UV8 H18 H18 H  0 1 N N N 24.593 39.326 5.795 -3.071 3.032  -1.330 H18  UV8 43 
UV8 H19 H19 H  0 1 N N N 24.381 39.894 9.196 -6.698 2.009  -1.223 H19  UV8 44 
UV8 H20 H20 H  0 1 N N N 23.859 40.540 7.604 -5.802 0.652  -1.955 H20  UV8 45 
UV8 H21 H21 H  0 1 N N N 22.096 40.917 9.055 -6.516 0.782  1.010  H21  UV8 46 
UV8 H22 H22 H  0 1 N N N 22.234 39.285 9.794 -7.532 -0.035 -0.205 H22  UV8 47 
UV8 H23 H23 H  0 1 N N N 20.386 38.356 9.696 -5.866 -1.223 2.237  H23  UV8 48 
UV8 H24 H24 H  0 1 N N N 19.869 40.067 9.518 -7.043 -2.107 1.236  H24  UV8 49 
UV8 H25 H25 H  0 1 N N N 19.194 38.807 8.431 -5.367 -2.692 1.365  H25  UV8 50 
UV8 H26 H26 H  0 1 N N N 20.534 41.385 7.580 -5.154 -2.670 -1.107 H26  UV8 51 
UV8 H27 H27 H  0 1 N N N 21.556 40.664 6.291 -6.828 -2.085 -1.256 H27  UV8 52 
UV8 H28 H28 H  0 1 N N N 19.855 40.125 6.495 -5.499 -1.184 -2.024 H28  UV8 53 
UV8 H29 H29 H  0 1 N N N 19.342 29.494 3.385 5.415  -0.965 -0.187 H29  UV8 54 
# 
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 
UV8 O03 C02 DOUB N N 1  
UV8 O01 C02 SING N N 2  
UV8 C02 C04 SING N N 3  
UV8 C05 C04 DOUB Y N 4  
UV8 C05 C06 SING Y N 5  
UV8 C04 C27 SING Y N 6  
UV8 C27 C25 DOUB Y N 7  
UV8 C06 C07 DOUB Y N 8  
UV8 C25 C07 SING Y N 9  
UV8 C25 BR  SING N N 10 
UV8 C07 C08 SING N N 11 
UV8 C08 C09 DOUB N E 12 
UV8 C09 C10 SING N N 13 
UV8 C09 C11 SING N N 14 
UV8 C11 C12 DOUB Y N 15 
UV8 C11 C16 SING Y N 16 
UV8 C12 C13 SING Y N 17 
UV8 C16 C15 DOUB Y N 18 
UV8 C19 C17 SING N N 19 
UV8 C13 C14 DOUB Y N 20 
UV8 C24 C22 SING N N 21 
UV8 C15 C14 SING Y N 22 
UV8 C15 C17 SING N N 23 
UV8 C14 C22 SING N N 24 
UV8 C17 C20 SING N N 25 
UV8 C17 C18 SING N N 26 
UV8 C22 C21 SING N N 27 
UV8 C22 C23 SING N N 28 
UV8 C20 C21 SING N N 29 
UV8 O01 H1  SING N N 30 
UV8 C05 H2  SING N N 31 
UV8 C06 H3  SING N N 32 
UV8 C08 H4  SING N N 33 
UV8 C10 H7  SING N N 34 
UV8 C10 H8  SING N N 35 
UV8 C10 H9  SING N N 36 
UV8 C12 H10 SING N N 37 
UV8 C13 H11 SING N N 38 
UV8 C16 H12 SING N N 39 
UV8 C18 H13 SING N N 40 
UV8 C18 H14 SING N N 41 
UV8 C18 H15 SING N N 42 
UV8 C19 H16 SING N N 43 
UV8 C19 H17 SING N N 44 
UV8 C19 H18 SING N N 45 
UV8 C20 H19 SING N N 46 
UV8 C20 H20 SING N N 47 
UV8 C21 H21 SING N N 48 
UV8 C21 H22 SING N N 49 
UV8 C23 H23 SING N N 50 
UV8 C23 H24 SING N N 51 
UV8 C23 H25 SING N N 52 
UV8 C24 H26 SING N N 53 
UV8 C24 H27 SING N N 54 
UV8 C24 H28 SING N N 55 
UV8 C27 H29 SING N N 56 
# 
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 
UV8 SMILES           ACDLabs              12.01 "O=C(O)c1ccc(c(Br)c1)\C=C(\c2ccc3c(c2)C(CCC3(C)C)(C)C)C"                                                                                    
UV8 InChI            InChI                1.03  "InChI=1S/C24H27BrO2/c1-15(12-17-6-7-18(22(26)27)14-21(17)25)16-8-9-19-20(13-16)24(4,5)11-10-23(19,2)3/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)" 
UV8 InChIKey         InChI                1.03  CTUBWRWXDXMLOB-UHFFFAOYSA-N                                                                                                                 
UV8 SMILES_CANONICAL CACTVS               3.385 "C\C(=C/c1ccc(cc1Br)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C"                                                                                      
UV8 SMILES           CACTVS               3.385 "CC(=Cc1ccc(cc1Br)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C"                                                                                        
UV8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=Cc1ccc(cc1Br)C(=O)O)c2ccc3c(c2)C(CCC3(C)C)(C)C"                                                                                        
UV8 SMILES           "OpenEye OEToolkits" 1.9.2 "CC(=Cc1ccc(cc1Br)C(=O)O)c2ccc3c(c2)C(CCC3(C)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 
UV8 "SYSTEMATIC NAME" ACDLabs              12.01 "3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid" 
UV8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-bromanyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]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 
UV8 "Create component" 2014-09-28 EBI  
UV8 "Initial release"  2017-02-15 RCSB 
# 
