data_184 # _chem_comp.id 184 _chem_comp.name "6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BMS184394 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 388.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 184 _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 1FCX _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 184 C1 C1 C 0 1 N N N 34.812 18.302 88.310 1.381 -0.285 6.566 C1 184 1 184 C2 C2 C 0 1 Y N N 35.688 17.362 87.637 0.610 -0.273 5.307 C2 184 2 184 C3 C3 C 0 1 Y N N 35.754 16.048 88.190 -0.196 -1.376 4.972 C3 184 3 184 C4 C4 C 0 1 Y N N 36.576 15.088 87.606 -0.913 -1.389 3.820 C4 184 4 184 C5 C5 C 0 1 Y N N 37.359 15.382 86.452 -0.857 -0.290 2.944 C5 184 5 184 C10 C10 C 0 1 Y N N 37.292 16.666 85.917 -0.047 0.827 3.270 C10 184 6 184 C11 C11 C 0 1 Y N N 36.448 17.641 86.526 0.687 0.823 4.464 C11 184 7 184 C15 C15 C 0 1 Y N N 42.682 13.849 81.685 0.107 0.476 -3.259 C15 184 8 184 C16 C16 C 0 1 N N N 43.040 13.218 80.356 0.966 1.418 -4.061 C16 184 9 184 C17 C17 C 0 1 N N N 44.477 13.572 79.967 2.044 0.648 -4.821 C17 184 10 184 C18 C18 C 0 1 N N N 44.922 14.944 80.275 1.370 -0.492 -5.593 C18 184 11 184 C19 C19 C 0 1 N N N 44.820 15.295 81.739 0.881 -1.531 -4.587 C19 184 12 184 C20 C20 C 0 1 Y N N 43.499 14.797 82.309 0.064 -0.876 -3.505 C20 184 13 184 C23 C23 C 0 1 N N N 42.023 13.660 79.305 1.633 2.421 -3.118 C23 184 14 184 C24 C24 C 0 1 N N N 43.055 11.687 80.424 0.088 2.173 -5.061 C24 184 15 184 C25 C25 C 0 1 N N N 44.816 16.822 81.678 0.020 -2.568 -5.312 C25 184 16 184 C26 C26 C 0 1 N N N 45.995 14.861 82.660 2.087 -2.230 -3.956 C26 184 17 184 O1 O1 O 0 1 N N N 34.421 18.173 89.420 2.079 0.664 6.860 O1 184 18 184 O2 O2 O 0 1 N N N 34.472 19.325 87.570 1.310 -1.349 7.390 O2 184 19 184 C6 C6 C 0 1 Y N N 38.186 14.402 85.860 -1.596 -0.278 1.749 C6 184 20 184 C7 C7 C 0 1 Y N N 38.952 14.693 84.734 -1.518 0.796 0.917 C7 184 21 184 C8 C8 C 0 1 Y N N 38.866 15.989 84.203 -0.722 1.895 1.237 C8 184 22 184 C9 C9 C 0 1 Y N N 38.052 16.982 84.778 0.003 1.922 2.388 C9 184 23 184 C13 C13 C 0 1 Y N N 41.170 14.073 83.550 -1.475 0.206 -1.470 C13 184 24 184 C14 C14 C 0 1 Y N N 41.492 13.488 82.329 -0.664 1.015 -2.238 C14 184 25 184 C21 C21 C 0 1 Y N N 43.131 15.350 83.527 -0.754 -1.690 -2.731 C21 184 26 184 C22 C22 C 0 1 Y N N 41.987 14.998 84.147 -1.521 -1.153 -1.719 C22 184 27 184 C12 C12 C 0 1 N N R 39.836 13.548 84.092 -2.308 0.801 -0.365 C12 184 28 184 O3 O3 O 0 1 N N N 39.928 12.517 85.074 -3.497 0.027 -0.194 O3 184 29 184 H3 H3 H 0 1 N N N 35.162 15.771 89.079 -0.244 -2.223 5.640 H3 184 30 184 H4 H4 H 0 1 N N N 36.607 14.084 88.062 -1.528 -2.243 3.577 H4 184 31 184 H11 H11 H 0 1 N N N 36.379 18.663 86.116 1.308 1.667 4.724 H11 184 32 184 H171 1H17 H 0 0 N N N 45.181 12.837 80.423 2.767 0.236 -4.116 H171 184 33 184 H172 2H17 H 0 0 N N N 44.635 13.360 78.883 2.550 1.315 -5.518 H172 184 34 184 H181 1H18 H 0 0 N N N 45.957 15.117 79.898 2.089 -0.949 -6.274 H181 184 35 184 H182 2H18 H 0 0 N N N 44.371 15.686 79.651 0.524 -0.102 -6.159 H182 184 36 184 H231 1H23 H 0 0 N N N 42.286 13.195 78.326 0.866 2.973 -2.574 H231 184 37 184 H232 2H23 H 0 0 N N N 40.973 13.439 79.610 2.267 1.887 -2.410 H232 184 38 184 H233 3H23 H 0 0 N N N 41.936 14.769 79.238 2.240 3.117 -3.697 H233 184 39 184 H241 1H24 H 0 0 N N N 43.318 11.222 79.445 -0.683 2.725 -4.523 H241 184 40 184 H242 2H24 H 0 0 N N N 43.729 11.326 81.235 0.702 2.870 -5.631 H242 184 41 184 H243 3H24 H 0 0 N N N 42.086 11.291 80.809 -0.381 1.463 -5.741 H243 184 42 184 H251 1H25 H 0 0 N N N 44.740 17.081 82.759 -0.323 -3.317 -4.599 H251 184 43 184 H252 2H25 H 0 0 N N N 45.675 17.280 81.135 -0.840 -2.074 -5.763 H252 184 44 184 H253 3H25 H 0 0 N N N 44.033 17.272 81.023 0.610 -3.051 -6.090 H253 184 45 184 H261 1H26 H 0 0 N N N 45.919 15.120 83.741 1.741 -2.980 -3.245 H261 184 46 184 H262 2H26 H 0 0 N N N 46.162 13.763 82.553 2.676 -2.713 -4.736 H262 184 47 184 H263 3H26 H 0 0 N N N 46.952 15.258 82.250 2.703 -1.495 -3.439 H263 184 48 184 HO2 HO2 H 0 1 N N N 33.898 19.940 88.010 1.815 -1.356 8.215 HO2 184 49 184 H6 H6 H 0 1 N N N 38.234 13.386 86.286 -2.220 -1.120 1.489 H6 184 50 184 H8 H8 H 0 1 N N N 39.457 16.235 83.304 -0.680 2.736 0.562 H8 184 51 184 H9 H9 H 0 1 N N N 38.010 17.994 84.341 0.616 2.780 2.623 H9 184 52 184 H14 H14 H 0 1 N N N 40.811 12.746 81.876 -0.629 2.077 -2.044 H14 184 53 184 H21 H21 H 0 1 N N N 43.772 16.098 84.021 -0.789 -2.752 -2.923 H21 184 54 184 H22 H22 H 0 1 N N N 41.726 15.454 85.116 -2.156 -1.791 -1.122 H22 184 55 184 H12 H12 H 0 1 N N N 39.369 13.121 83.173 -2.576 1.826 -0.622 H12 184 56 184 HO3 HO3 H 0 1 N N N 40.458 11.829 84.688 -3.217 -0.869 0.031 HO3 184 57 # # 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 184 C1 C2 SING N N 1 184 C1 O1 DOUB N N 2 184 C1 O2 SING N N 3 184 C2 C3 DOUB Y N 4 184 C2 C11 SING Y N 5 184 C3 C4 SING Y N 6 184 C3 H3 SING N N 7 184 C4 C5 DOUB Y N 8 184 C4 H4 SING N N 9 184 C5 C10 SING Y N 10 184 C5 C6 SING Y N 11 184 C10 C11 DOUB Y N 12 184 C10 C9 SING Y N 13 184 C11 H11 SING N N 14 184 C15 C16 SING N N 15 184 C15 C20 DOUB Y N 16 184 C15 C14 SING Y N 17 184 C16 C17 SING N N 18 184 C16 C23 SING N N 19 184 C16 C24 SING N N 20 184 C17 C18 SING N N 21 184 C17 H171 SING N N 22 184 C17 H172 SING N N 23 184 C18 C19 SING N N 24 184 C18 H181 SING N N 25 184 C18 H182 SING N N 26 184 C19 C20 SING N N 27 184 C19 C25 SING N N 28 184 C19 C26 SING N N 29 184 C20 C21 SING Y N 30 184 C23 H231 SING N N 31 184 C23 H232 SING N N 32 184 C23 H233 SING N N 33 184 C24 H241 SING N N 34 184 C24 H242 SING N N 35 184 C24 H243 SING N N 36 184 C25 H251 SING N N 37 184 C25 H252 SING N N 38 184 C25 H253 SING N N 39 184 C26 H261 SING N N 40 184 C26 H262 SING N N 41 184 C26 H263 SING N N 42 184 O2 HO2 SING N N 43 184 C6 C7 DOUB Y N 44 184 C6 H6 SING N N 45 184 C7 C8 SING Y N 46 184 C7 C12 SING N N 47 184 C8 C9 DOUB Y N 48 184 C8 H8 SING N N 49 184 C9 H9 SING N N 50 184 C13 C14 DOUB Y N 51 184 C13 C22 SING Y N 52 184 C13 C12 SING N N 53 184 C14 H14 SING N N 54 184 C21 C22 DOUB Y N 55 184 C21 H21 SING N N 56 184 C22 H22 SING N N 57 184 C12 O3 SING N N 58 184 C12 H12 SING N N 59 184 O3 HO3 SING N N 60 # # 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 184 SMILES ACDLabs 10.04 "O=C(O)c2ccc1cc(ccc1c2)C(O)c3ccc4c(c3)C(CCC4(C)C)(C)C" 184 SMILES_CANONICAL CACTVS 3.341 "CC1(C)CCC(C)(C)c2cc(ccc12)[C@@H](O)c3ccc4cc(ccc4c3)C(O)=O" 184 SMILES CACTVS 3.341 "CC1(C)CCC(C)(C)c2cc(ccc12)[CH](O)c3ccc4cc(ccc4c3)C(O)=O" 184 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(CCC(c2c1ccc(c2)[C@H](c3ccc4cc(ccc4c3)C(=O)O)O)(C)C)C" 184 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(CCC(c2c1ccc(c2)C(c3ccc4cc(ccc4c3)C(=O)O)O)(C)C)C" 184 InChI InChI 1.03 "InChI=1S/C26H28O3/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/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1" 184 InChIKey InChI 1.03 AYAJZQYENGWICE-QHCPKHFHSA-N # # 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 184 "SYSTEMATIC NAME" ACDLabs 10.04 "6-[(S)-hydroxy(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid" 184 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[(S)-hydroxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic 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 184 "Create component" 2000-08-08 RCSB 184 "Modify descriptor" 2011-06-04 RCSB 184 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 184 _pdbx_chem_comp_synonyms.name BMS184394 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##