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 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 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 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" 564 InChI InChI 1.03 "InChI=1S/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)" 564 InChIKey InChI 1.03 RWYREGSYPCNZTL-UHFFFAOYSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 564 "Create component" 2000-08-08 RCSB 564 "Modify descriptor" 2011-06-04 RCSB 564 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 564 _pdbx_chem_comp_synonyms.name CD564 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##