data_DBY # _chem_comp.id DBY _chem_comp.name "3,5 DIBROMOTYROSINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H9 Br2 N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 338.981 _chem_comp.one_letter_code Y _chem_comp.three_letter_code DBY _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 1EBA _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 DBY N N N 0 1 N N N Y Y N 6.789 25.045 10.449 1.055 1.170 3.064 N DBY 1 DBY CA CA C 0 1 N N S Y N N 6.985 23.658 10.886 -0.168 0.410 3.352 CA DBY 2 DBY C C C 0 1 N N N Y N Y 6.590 23.529 12.353 -0.230 0.095 4.824 C DBY 3 DBY O O O 0 1 N N N Y N Y 6.876 24.430 13.145 0.790 -0.048 5.455 O DBY 4 DBY CB CB C 0 1 N N N N N N 8.459 23.285 10.791 -0.159 -0.893 2.552 CB DBY 5 DBY CG CG C 0 1 Y N N N N N 8.980 23.014 9.403 -0.098 -0.578 1.079 CG DBY 6 DBY CD1 CD1 C 0 1 Y N N N N N 9.819 23.922 8.759 1.126 -0.454 0.451 CD1 DBY 7 DBY CE1 CE1 C 0 1 Y N N N N N 10.370 23.623 7.521 1.186 -0.166 -0.899 CE1 DBY 8 DBY CD2 CD2 C 0 1 Y N N N N N 8.709 21.816 8.764 -1.267 -0.420 0.358 CD2 DBY 9 DBY CE2 CE2 C 0 1 Y N N N N N 9.268 21.527 7.538 -1.213 -0.126 -0.991 CE2 DBY 10 DBY CZ CZ C 0 1 Y N N N N N 10.099 22.431 6.927 0.014 -0.001 -1.624 CZ DBY 11 DBY OH OH O 0 1 N N N N N N 10.697 22.146 5.730 0.069 0.281 -2.953 OH DBY 12 DBY BR1 BR1 BR 0 0 N N N N N N 11.420 24.847 6.644 2.862 0.003 -1.758 BR1 DBY 13 DBY BR2 BR2 BR 0 0 N N N N N N 8.900 19.930 6.728 -2.813 0.095 -1.975 BR2 DBY 14 DBY OXT OXT O 0 1 N Y N Y N Y 5.970 22.411 12.728 -1.419 -0.025 5.436 OXT DBY 15 DBY H 1HN H 0 1 N N N Y Y N 7.053 25.131 9.467 1.830 0.585 3.339 H DBY 16 DBY H2 2HN H 0 1 N Y N Y Y N 7.284 25.710 11.042 1.106 1.267 2.061 H2 DBY 17 DBY HA HA H 0 1 N N N Y N N 6.365 22.994 10.237 -1.039 1.003 3.071 HA DBY 18 DBY HB2 1HB H 0 1 N N N N N N 9.081 24.068 11.283 0.710 -1.486 2.833 HB2 DBY 19 DBY HB3 2HB H 0 1 N N N N N N 8.673 22.414 11.453 -1.068 -1.457 2.765 HB3 DBY 20 DBY HD1 HD1 H 0 1 N N N N N N 10.049 24.889 9.235 2.038 -0.582 1.016 HD1 DBY 21 DBY HD2 HD2 H 0 1 N N N N N N 8.037 21.080 9.238 -2.223 -0.518 0.852 HD2 DBY 22 DBY HH HH H 0 1 N N N N N N 10.507 21.312 5.314 0.073 -0.565 -3.419 HH DBY 23 DBY HXT HXT H 0 1 N Y N Y N Y 5.723 22.330 13.642 -1.458 -0.227 6.381 HXT DBY 24 # 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 DBY N CA SING N N 1 DBY N H SING N N 2 DBY N H2 SING N N 3 DBY CA C SING N N 4 DBY CA CB SING N N 5 DBY CA HA SING N N 6 DBY C O DOUB N N 7 DBY C OXT SING N N 8 DBY CB CG SING N N 9 DBY CB HB2 SING N N 10 DBY CB HB3 SING N N 11 DBY CG CD1 DOUB Y N 12 DBY CG CD2 SING Y N 13 DBY CD1 CE1 SING Y N 14 DBY CD1 HD1 SING N N 15 DBY CE1 CZ DOUB Y N 16 DBY CE1 BR1 SING N N 17 DBY CD2 CE2 DOUB Y N 18 DBY CD2 HD2 SING N N 19 DBY CE2 CZ SING Y N 20 DBY CE2 BR2 SING N N 21 DBY CZ OH SING N N 22 DBY OH HH SING N N 23 DBY OXT HXT SING N N 24 # 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 DBY SMILES ACDLabs 10.04 "Brc1cc(cc(Br)c1O)CC(C(=O)O)N" DBY SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O" DBY SMILES CACTVS 3.341 "N[CH](Cc1cc(Br)c(O)c(Br)c1)C(O)=O" DBY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1Br)O)Br)C[C@@H](C(=O)O)N" DBY SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1Br)O)Br)CC(C(=O)O)N" DBY InChI InChI 1.03 "InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1" DBY InChIKey InChI 1.03 COESHZUDRKCEPA-ZETCQYMHSA-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 DBY "SYSTEMATIC NAME" ACDLabs 10.04 3,5-dibromo-L-tyrosine DBY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3,5-dibromo-4-hydroxy-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 DBY "Create component" 1999-07-08 EBI DBY "Modify descriptor" 2011-06-04 RCSB DBY "Modify backbone" 2023-11-03 PDBE #