data_254 # _chem_comp.id 254 _chem_comp.name "6-[HYDROXYIMINO-(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 H27 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SR11254 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 401.497 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 254 _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 1FD0 _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 254 C1 C1 C 0 1 N N N 34.529 18.207 88.474 1.219 -0.118 6.966 C1 254 1 254 C2 C2 C 0 1 Y N N 35.505 17.284 87.874 0.816 -0.192 5.548 C2 254 2 254 C3 C3 C 0 1 Y N N 35.597 15.969 88.440 1.612 -0.904 4.632 C3 254 3 254 C4 C4 C 0 1 Y N N 36.513 15.079 87.892 1.262 -0.986 3.323 C4 254 4 254 C5 C5 C 0 1 Y N N 37.345 15.423 86.808 0.090 -0.354 2.866 C5 254 5 254 C10 C10 C 0 1 Y N N 37.245 16.727 86.260 -0.720 0.367 3.780 C10 254 6 254 C11 C11 C 0 1 Y N N 36.327 17.640 86.801 -0.342 0.440 5.128 C11 254 7 254 C15 C15 C 0 1 Y N N 42.834 14.103 82.050 -0.163 -0.143 -3.683 C15 254 8 254 C16 C16 C 0 1 N N N 43.238 13.371 80.771 -0.553 -0.622 -5.057 C16 254 9 254 C17 C17 C 0 1 N N N 44.668 13.745 80.347 0.420 -0.091 -6.107 C17 254 10 254 C18 C18 C 0 1 N N N 44.987 15.189 80.483 1.847 -0.412 -5.649 C18 254 11 254 C19 C19 C 0 1 N N N 44.875 15.698 81.934 2.173 0.461 -4.439 C19 254 12 254 C20 C20 C 0 1 Y N N 43.602 15.170 82.571 1.090 0.348 -3.397 C20 254 13 254 C23 C23 C 0 1 N N N 42.253 13.700 79.671 -1.964 -0.127 -5.382 C23 254 14 254 C24 C24 C 0 1 N N N 43.218 11.857 81.048 -0.536 -2.151 -5.081 C24 254 15 254 C25 C25 C 0 1 N N N 44.761 17.223 81.753 3.504 0.011 -3.835 C25 254 16 254 C26 C26 C 0 1 N N N 46.092 15.397 82.823 2.291 1.919 -4.888 C26 254 17 254 O1 O1 O 0 1 N N N 33.946 17.899 89.496 0.535 0.495 7.761 O1 254 18 254 O2 O2 O 0 1 N N N 34.344 19.301 87.849 2.344 -0.732 7.380 O2 254 19 254 C6 C6 C 0 1 Y N N 38.261 14.485 86.271 -0.290 -0.432 1.519 C6 254 20 254 C7 C7 C 0 1 Y N N 39.098 14.797 85.208 -1.445 0.204 1.099 C7 254 21 254 C8 C8 C 0 1 Y N N 38.940 16.113 84.706 -2.240 0.916 2.012 C8 254 22 254 C9 C9 C 0 1 Y N N 38.080 17.057 85.176 -1.892 0.999 3.322 C9 254 23 254 C13 C13 C 0 1 Y N N 41.303 14.398 83.943 -0.822 0.207 -1.390 C13 254 24 254 C14 C14 C 0 1 Y N N 41.695 13.734 82.751 -1.121 -0.213 -2.682 C14 254 25 254 C21 C21 C 0 1 Y N N 43.192 15.804 83.747 1.392 0.770 -2.107 C21 254 26 254 C22 C22 C 0 1 Y N N 42.087 15.427 84.409 0.450 0.702 -1.106 C22 254 27 254 C12 C12 C 0 1 N N N 40.098 13.898 84.546 -1.848 0.130 -0.324 C12 254 28 254 N1 N1 N 0 1 N N N 39.929 12.575 84.477 -3.105 -0.002 -0.638 N1 254 29 254 O3 O3 O 0 1 N N N 38.816 12.006 85.015 -4.071 -0.203 0.377 O3 254 30 254 H3 H3 H 0 1 N N N 34.971 15.678 89.270 2.512 -1.392 4.975 H3 254 31 254 H4 H4 H 0 1 N N N 36.590 14.087 88.312 1.884 -1.536 2.632 H4 254 32 254 H11 H11 H 0 1 N N N 36.254 18.633 86.382 -0.950 0.987 5.834 H11 254 33 254 H171 1H17 H 0 0 N N N 44.758 13.499 79.279 0.300 0.987 -6.206 H171 254 34 254 H172 2H17 H 0 0 N N N 45.367 13.183 80.983 0.225 -0.572 -7.065 H172 254 35 254 H181 1H18 H 0 0 N N N 44.256 15.747 79.880 2.549 -0.199 -6.455 H181 254 36 254 H182 2H18 H 0 0 N N N 46.020 15.348 80.140 1.915 -1.464 -5.370 H182 254 37 254 H231 1H23 H 0 0 N N N 42.270 12.903 78.913 -2.662 -0.504 -4.635 H231 254 38 254 H232 2H23 H 0 0 N N N 42.531 14.656 79.204 -1.978 0.962 -5.375 H232 254 39 254 H233 3H23 H 0 0 N N N 41.241 13.780 80.096 -2.257 -0.488 -6.368 H233 254 40 254 H241 1H24 H 0 0 N N N 42.315 11.601 81.622 -1.230 -2.534 -4.333 H241 254 41 254 H242 2H24 H 0 0 N N N 44.111 11.578 81.626 -0.837 -2.502 -6.069 H242 254 42 254 H243 3H24 H 0 0 N N N 43.213 11.309 80.094 0.469 -2.507 -4.860 H243 254 43 254 H251 1H25 H 0 0 N N N 43.838 17.459 81.203 3.745 0.639 -2.977 H251 254 44 254 H252 2H25 H 0 0 N N N 45.630 17.591 81.187 3.424 -1.027 -3.514 H252 254 45 254 H253 3H25 H 0 0 N N N 44.734 17.709 82.740 4.292 0.100 -4.583 H253 254 46 254 H261 1H26 H 0 0 N N N 45.934 14.444 83.350 2.533 2.545 -4.029 H261 254 47 254 H262 2H26 H 0 0 N N N 46.218 16.206 83.558 3.080 2.007 -5.635 H262 254 48 254 H263 3H26 H 0 0 N N N 46.994 15.325 82.198 1.344 2.244 -5.320 H263 254 49 254 HO2 HO2 H 0 1 N N N 33.692 19.820 88.305 2.608 -0.684 8.309 HO2 254 50 254 H6 H6 H 0 1 N N N 38.310 13.496 86.702 0.315 -0.980 0.813 H6 254 51 254 H8 H8 H 0 1 N N N 39.563 16.394 83.869 -3.141 1.404 1.668 H8 254 52 254 H9 H9 H 0 1 N N N 38.039 18.038 84.727 -2.513 1.550 4.012 H9 254 53 254 H14 H14 H 0 1 N N N 41.090 12.920 82.380 -2.105 -0.597 -2.907 H14 254 54 254 H21 H21 H 0 1 N N N 43.782 16.622 84.135 2.378 1.154 -1.887 H21 254 55 254 H22 H22 H 0 1 N N N 41.810 15.938 85.319 0.694 1.030 -0.106 H22 254 56 254 HO3 HO3 H 0 1 N N N 38.946 11.873 85.947 -4.929 -0.276 -0.063 HO3 254 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 254 C1 C2 SING N N 1 254 C1 O1 DOUB N N 2 254 C1 O2 SING N N 3 254 C2 C3 DOUB Y N 4 254 C2 C11 SING Y N 5 254 C3 C4 SING Y N 6 254 C3 H3 SING N N 7 254 C4 C5 DOUB Y N 8 254 C4 H4 SING N N 9 254 C5 C10 SING Y N 10 254 C5 C6 SING Y N 11 254 C10 C11 DOUB Y N 12 254 C10 C9 SING Y N 13 254 C11 H11 SING N N 14 254 C15 C16 SING N N 15 254 C15 C20 DOUB Y N 16 254 C15 C14 SING Y N 17 254 C16 C17 SING N N 18 254 C16 C23 SING N N 19 254 C16 C24 SING N N 20 254 C17 C18 SING N N 21 254 C17 H171 SING N N 22 254 C17 H172 SING N N 23 254 C18 C19 SING N N 24 254 C18 H181 SING N N 25 254 C18 H182 SING N N 26 254 C19 C20 SING N N 27 254 C19 C25 SING N N 28 254 C19 C26 SING N N 29 254 C20 C21 SING Y N 30 254 C23 H231 SING N N 31 254 C23 H232 SING N N 32 254 C23 H233 SING N N 33 254 C24 H241 SING N N 34 254 C24 H242 SING N N 35 254 C24 H243 SING N N 36 254 C25 H251 SING N N 37 254 C25 H252 SING N N 38 254 C25 H253 SING N N 39 254 C26 H261 SING N N 40 254 C26 H262 SING N N 41 254 C26 H263 SING N N 42 254 O2 HO2 SING N N 43 254 C6 C7 DOUB Y N 44 254 C6 H6 SING N N 45 254 C7 C8 SING Y N 46 254 C7 C12 SING N N 47 254 C8 C9 DOUB Y N 48 254 C8 H8 SING N N 49 254 C9 H9 SING N N 50 254 C13 C14 DOUB Y N 51 254 C13 C22 SING Y N 52 254 C13 C12 SING N N 53 254 C14 H14 SING N N 54 254 C21 C22 DOUB Y N 55 254 C21 H21 SING N N 56 254 C22 H22 SING N N 57 254 C12 N1 DOUB N Z 58 254 N1 O3 SING N N 59 254 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 254 SMILES ACDLabs 10.04 "O=C(O)c2ccc1cc(ccc1c2)C(=N\O)/c3ccc4c(c3)C(CCC4(C)C)(C)C" 254 SMILES_CANONICAL CACTVS 3.341 "CC1(C)CCC(C)(C)c2cc(ccc12)C(=N/O)/c3ccc4cc(ccc4c3)C(O)=O" 254 SMILES CACTVS 3.341 "CC1(C)CCC(C)(C)c2cc(ccc12)C(=NO)c3ccc4cc(ccc4c3)C(O)=O" 254 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(CCC(c2c1ccc(c2)/C(=N/O)/c3ccc4cc(ccc4c3)C(=O)O)(C)C)C" 254 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(CCC(c2c1ccc(c2)C(=NO)c3ccc4cc(ccc4c3)C(=O)O)(C)C)C" 254 InChI InChI 1.03 "InChI=1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23+" 254 InChIKey InChI 1.03 RNZIUDLOJHVHLZ-SLEBQGDGSA-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 254 "SYSTEMATIC NAME" ACDLabs 10.04 "6-[(E)-(hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid" 254 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]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 254 "Create component" 2000-08-08 RCSB 254 "Modify descriptor" 2011-06-04 RCSB 254 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 254 _pdbx_chem_comp_synonyms.name SR11254 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##