data_BYR # _chem_comp.id BYR _chem_comp.name 3-bromo-L-tyrosine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 Br 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 2013-12-17 _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 260.085 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3WN9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 BYR N N N 0 1 N N N Y Y N -31.435 -5.978 -32.112 2.303 -1.255 -1.002 N BYR 1 BYR CA CA C 0 1 N N S Y N N -30.007 -5.831 -31.961 2.922 -0.056 -0.423 CA BYR 2 BYR CB CB C 0 1 N N N N N N -29.525 -5.462 -33.347 2.162 0.351 0.841 CB BYR 3 BYR CG CG C 0 1 Y N N N N N -30.083 -4.145 -33.850 0.761 0.765 0.473 CG BYR 4 BYR CD2 CD2 C 0 1 Y N N N N N -29.440 -2.971 -33.480 -0.252 -0.176 0.445 CD2 BYR 5 BYR CE2 CE2 C 0 1 Y N N N N N -29.940 -1.763 -33.977 -1.538 0.200 0.108 CE2 BYR 6 BYR BR BR BR 0 0 N N N N N N -29.055 -0.123 -33.468 -2.923 -1.087 0.072 BR BYR 7 BYR CZ CZ C 0 1 Y N N N N N -31.061 -1.708 -34.837 -1.812 1.525 -0.203 CZ BYR 8 BYR OH OH O 0 1 N N N N N N -31.500 -0.487 -35.302 -3.076 1.899 -0.535 OH BYR 9 BYR CE1 CE1 C 0 1 Y N N N N N -31.708 -2.868 -35.201 -0.795 2.467 -0.175 CE1 BYR 10 BYR CD1 CD1 C 0 1 Y N N N N N -31.212 -4.087 -34.709 0.488 2.086 0.169 CD1 BYR 11 BYR C C C 0 1 N N N Y N Y -29.520 -4.945 -30.832 4.358 -0.351 -0.072 C BYR 12 BYR O O O 0 1 N N N Y N Y -30.290 -4.155 -30.286 4.723 -1.495 0.064 O BYR 13 BYR OXT OXT O 0 1 N Y N Y N Y -28.239 -5.047 -30.503 5.231 0.656 0.088 OXT BYR 14 BYR H H H 0 1 N N N Y Y N -31.840 -6.225 -31.232 2.746 -1.507 -1.873 H BYR 15 BYR H2 H2 H 0 1 N Y N Y Y N -31.827 -5.114 -32.429 2.325 -2.024 -0.350 H2 BYR 16 BYR HA HA H 0 1 N N N Y N N -29.603 -6.833 -31.756 2.885 0.758 -1.147 HA BYR 17 BYR HB2 HB2 H 0 1 N N N N N N -29.827 -6.257 -34.044 2.123 -0.493 1.529 HB2 BYR 18 BYR HB3 HB3 H 0 1 N N N N N N -28.428 -5.390 -33.326 2.674 1.187 1.319 HB3 BYR 19 BYR HD2 HD2 H 0 1 N N N N N N -28.579 -2.990 -32.828 -0.038 -1.207 0.688 HD2 BYR 20 BYR HH HH H 0 1 N N N N N N -30.945 0.202 -34.956 -3.617 2.171 0.220 HH BYR 21 BYR HE1 HE1 H 0 1 N N N N N N -32.573 -2.841 -35.847 -1.006 3.498 -0.417 HE1 BYR 22 BYR HD1 HD1 H 0 1 N N N N N N -31.703 -5.006 -34.992 1.281 2.819 0.191 HD1 BYR 23 BYR HXT HXT H 0 1 N Y N Y N Y -28.040 -4.431 -29.807 6.141 0.417 0.312 HXT BYR 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 BYR OH CZ SING N N 1 BYR CE1 CZ DOUB Y N 2 BYR CE1 CD1 SING Y N 3 BYR CZ CE2 SING Y N 4 BYR CD1 CG DOUB Y N 5 BYR CE2 CD2 DOUB Y N 6 BYR CE2 BR SING N N 7 BYR CG CD2 SING Y N 8 BYR CG CB SING N N 9 BYR CB CA SING N N 10 BYR N CA SING N N 11 BYR CA C SING N N 12 BYR C O DOUB N N 13 BYR C OXT SING N N 14 BYR N H SING N N 15 BYR N H2 SING N N 16 BYR CA HA SING N N 17 BYR CB HB2 SING N N 18 BYR CB HB3 SING N N 19 BYR CD2 HD2 SING N N 20 BYR OH HH SING N N 21 BYR CE1 HE1 SING N N 22 BYR CD1 HD1 SING N N 23 BYR 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 BYR SMILES ACDLabs 12.01 "Brc1cc(ccc1O)CC(C(=O)O)N" BYR InChI InChI 1.03 "InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" BYR InChIKey InChI 1.03 HGWOSUKIFQMEIF-ZETCQYMHSA-N BYR SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc(O)c(Br)c1)C(O)=O" BYR SMILES CACTVS 3.385 "N[CH](Cc1ccc(O)c(Br)c1)C(O)=O" BYR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C[C@@H](C(=O)O)N)Br)O" BYR SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1CC(C(=O)O)N)Br)O" # 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 BYR "SYSTEMATIC NAME" ACDLabs 12.01 3-bromo-L-tyrosine BYR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(3-bromanyl-4-oxidanyl-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 BYR "Create component" 2013-12-17 PDBJ BYR "Initial release" 2015-08-19 RCSB BYR "Modify backbone" 2023-11-03 PDBE #