data_P28 # _chem_comp.id P28 _chem_comp.name "3',5'-DINITRO-N-ACETYL-L-THYRONINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N3 O9" _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 2011-06-04 _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 405.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P28 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2ROY _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 P28 C1 C1 C 0 1 Y N N 23.735 41.513 28.597 2.940 -1.060 2.353 C1 P28 1 P28 C2 C2 C 0 1 Y N N 22.712 40.775 28.058 3.295 -1.737 3.508 C2 P28 2 P28 C3 C3 C 0 1 Y N N 21.883 41.398 27.125 4.640 -1.815 3.869 C3 P28 3 P28 C4 C4 C 0 1 Y N N 21.990 42.725 26.809 5.613 -1.214 3.070 C4 P28 4 P28 C5 C5 C 0 1 Y N N 22.993 43.460 27.415 5.240 -0.536 1.910 C5 P28 5 P28 C6 C6 C 0 1 Y N N 23.828 42.839 28.329 3.895 -0.458 1.549 C6 P28 6 P28 C7 C7 C 0 1 N N N 24.758 41.143 29.666 1.484 -0.975 1.962 C7 P28 7 P28 C8 C8 C 0 1 N N S 24.635 41.441 31.112 1.036 -2.136 1.066 C8 P28 8 P28 C9 C9 C 0 1 N N N 26.046 41.264 31.839 -0.446 -2.006 0.749 C9 P28 9 P28 O9 O9 O 0 1 N N N 26.932 41.967 31.353 -1.317 -2.019 1.612 O9 P28 10 P28 O10 O10 O 0 1 N N N 26.000 40.499 32.812 -0.736 -1.866 -0.567 O10 P28 11 P28 N8 N8 N 0 1 N N N 24.278 42.816 31.609 1.823 -2.195 -0.140 N8 P28 12 P28 C81 C81 C 0 1 N N N 22.958 42.841 31.657 2.569 -3.302 -0.507 C81 P28 13 P28 C82 C82 C 0 1 N N N 22.247 44.161 31.826 3.304 -3.143 -1.796 C82 P28 14 P28 O81 O81 O 0 1 N N N 22.246 41.719 31.593 2.665 -4.352 0.118 O81 P28 15 P28 O41 O41 O 0 1 N N N 21.208 43.447 25.949 6.925 -1.289 3.423 O41 P28 16 P28 "C1'" "C1'" C 0 1 Y N N 21.438 43.350 24.587 7.841 -1.600 2.433 "C1'" P28 17 P28 "C2'" "C2'" C 0 1 Y N N 21.599 42.113 24.096 7.560 -2.630 1.554 "C2'" P28 18 P28 "C3'" "C3'" C 0 1 Y N N 21.842 41.948 22.717 8.483 -2.944 0.556 "C3'" P28 19 P28 N3 N3 N 1 1 N N N 21.976 40.731 22.299 8.195 -4.004 -0.347 N3 P28 20 P28 O31 O31 O 0 1 N N N 22.205 40.463 21.151 9.028 -4.281 -1.241 O31 P28 21 P28 O32 O32 O -1 1 N N N 21.917 39.834 23.111 7.115 -4.629 -0.222 O32 P28 22 P28 "C4'" "C4'" C 0 1 Y N N 21.921 43.024 21.809 9.673 -2.222 0.455 "C4'" P28 23 P28 "O4'" "O4'" O 0 1 N N N 22.142 42.863 20.512 10.577 -2.528 -0.521 "O4'" P28 24 P28 "C5'" "C5'" C 0 1 Y N N 21.742 44.286 22.398 9.939 -1.187 1.352 "C5'" P28 25 P28 N5 N5 N 1 1 N N N 21.798 45.351 21.662 11.145 -0.438 1.265 N5 P28 26 P28 O51 O51 O 0 1 N N N 21.969 45.300 20.472 11.972 -0.724 0.367 O51 P28 27 P28 O52 O52 O -1 1 N N N 21.647 46.430 22.146 11.345 0.485 2.089 O52 P28 28 P28 "C6'" "C6'" C 0 1 Y N N 21.501 44.498 23.770 9.015 -0.873 2.349 "C6'" P28 29 P28 H2 H2 H 0 1 N N N 22.562 39.725 28.361 2.544 -2.208 4.137 H2 P28 30 P28 H3 H3 H 0 1 N N N 21.103 40.811 26.610 4.924 -2.345 4.774 H3 P28 31 P28 H5 H5 H 0 1 N N N 23.125 44.527 27.172 5.993 -0.065 1.283 H5 P28 32 P28 H6 H6 H 0 1 N N N 24.596 43.422 28.863 3.614 0.073 0.643 H6 P28 33 P28 H71 1H7 H 0 1 N N N 24.924 40.043 29.580 1.324 -0.015 1.454 H71 P28 34 P28 H72 2H7 H 0 1 N N N 25.733 41.570 29.334 0.860 -0.931 2.865 H72 P28 35 P28 H8 H8 H 0 1 N N N 23.791 40.745 31.332 1.171 -3.102 1.567 H8 P28 36 P28 HO1 HO1 H 0 1 N N N 26.839 40.393 33.244 -1.691 -1.776 -0.771 HO1 P28 37 P28 HN8 HN8 H 0 1 N N N 24.849 43.617 31.875 1.830 -1.383 -0.753 HN8 P28 38 P28 H821 1H82 H 0 0 N N N 21.132 44.182 31.866 4.394 -3.258 -1.676 H821 P28 39 P28 H822 2H82 H 0 0 N N N 22.646 44.666 32.736 3.012 -3.899 -2.543 H822 P28 40 P28 H823 3H82 H 0 0 N N N 22.587 44.854 31.021 3.169 -2.172 -2.299 H823 P28 41 P28 "H2'" "H2'" H 0 1 N N N 21.534 41.265 24.798 6.630 -3.188 1.641 "H2'" P28 42 P28 HO4 HO4 H 0 1 N N N 22.195 43.587 19.900 10.120 -2.896 -1.292 HO4 P28 43 P28 "H6'" "H6'" H 0 1 N N N 21.368 45.511 24.183 9.215 -0.067 3.051 "H6'" P28 44 # 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 P28 C1 C2 DOUB Y N 1 P28 C1 C6 SING Y N 2 P28 C1 C7 SING N N 3 P28 C2 C3 SING Y N 4 P28 C2 H2 SING N N 5 P28 C3 C4 DOUB Y N 6 P28 C3 H3 SING N N 7 P28 C4 C5 SING Y N 8 P28 C4 O41 SING N N 9 P28 C5 C6 DOUB Y N 10 P28 C5 H5 SING N N 11 P28 C6 H6 SING N N 12 P28 C7 C8 SING N N 13 P28 C7 H71 SING N N 14 P28 C7 H72 SING N N 15 P28 C8 C9 SING N N 16 P28 C8 N8 SING N N 17 P28 C8 H8 SING N N 18 P28 C9 O9 DOUB N N 19 P28 C9 O10 SING N N 20 P28 O10 HO1 SING N N 21 P28 N8 C81 SING N N 22 P28 N8 HN8 SING N N 23 P28 C81 C82 SING N N 24 P28 C81 O81 DOUB N N 25 P28 C82 H821 SING N N 26 P28 C82 H822 SING N N 27 P28 C82 H823 SING N N 28 P28 O41 "C1'" SING N N 29 P28 "C1'" "C2'" DOUB Y N 30 P28 "C1'" "C6'" SING Y N 31 P28 "C2'" "C3'" SING Y N 32 P28 "C2'" "H2'" SING N N 33 P28 "C3'" N3 SING N N 34 P28 "C3'" "C4'" DOUB Y N 35 P28 N3 O31 DOUB N N 36 P28 N3 O32 SING N N 37 P28 "C4'" "O4'" SING N N 38 P28 "C4'" "C5'" SING Y N 39 P28 "O4'" HO4 SING N N 40 P28 "C5'" N5 SING N N 41 P28 "C5'" "C6'" DOUB Y N 42 P28 N5 O51 DOUB N N 43 P28 N5 O52 SING N N 44 P28 "C6'" "H6'" SING N N 45 # 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 P28 SMILES ACDLabs 10.04 "O=[N+]([O-])c2cc(Oc1ccc(cc1)CC(C(=O)O)NC(=O)C)cc([N+]([O-])=O)c2O" P28 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](Cc1ccc(Oc2cc(c(O)c(c2)[N+]([O-])=O)[N+]([O-])=O)cc1)C(O)=O" P28 SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1ccc(Oc2cc(c(O)c(c2)[N+]([O-])=O)[N+]([O-])=O)cc1)C(O)=O" P28 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](Cc1ccc(cc1)Oc2cc(c(c(c2)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O" P28 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(Cc1ccc(cc1)Oc2cc(c(c(c2)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O" P28 InChI InChI 1.03 "InChI=1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1" P28 InChIKey InChI 1.03 VZSQTOXQXPKQJX-ZDUSSCGKSA-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 P28 "SYSTEMATIC NAME" ACDLabs 10.04 "N-acetyl-O-(4-hydroxy-3,5-dinitrophenyl)-L-tyrosine" P28 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic 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 P28 "Create component" 1999-07-08 RCSB P28 "Modify descriptor" 2011-06-04 RCSB #