data_4BF # _chem_comp.id 4BF _chem_comp.name 4-BROMO-L-PHENYLALANINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 Br N O2" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms P-BROMO-L-PHENYLALANINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-22 _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 244.085 _chem_comp.one_letter_code Y _chem_comp.three_letter_code 4BF _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 2AG6 _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.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 4BF CD1 CD1 C 0 1 Y N N N N N 75.234 41.713 -4.354 -0.128 -1.327 0.190 CD1 4BF 1 4BF CE1 CE1 C 0 1 Y N N N N N 75.200 42.721 -5.272 1.232 -1.261 -0.051 CE1 4BF 2 4BF CZ CZ C 0 1 Y N N N N N 74.174 42.695 -6.201 1.909 -0.069 0.129 CZ 4BF 3 4BF BR BR BR 0 0 N N N N N N 74.153 44.023 -7.467 3.771 0.019 -0.193 BR 4BF 4 4BF CE2 CE2 C 0 1 Y N N N N N 73.218 41.721 -6.262 1.225 1.059 0.547 CE2 4BF 5 4BF CD2 CD2 C 0 1 Y N N N N N 73.264 40.713 -5.302 -0.135 0.994 0.783 CD2 4BF 6 4BF CG CG C 0 1 Y N N N N N 74.269 40.723 -4.361 -0.812 -0.198 0.602 CG 4BF 7 4BF CB CB C 0 1 N N N N N N 74.325 39.638 -3.319 -2.295 -0.268 0.860 CB 4BF 8 4BF CA CA C 0 1 N N S Y N N 75.685 39.040 -3.086 -3.052 0.061 -0.428 CA 4BF 9 4BF N N N 0 1 N N N Y Y N 76.202 38.450 -4.337 -2.790 1.456 -0.807 N 4BF 10 4BF C C C 0 1 N N N Y N Y 75.512 37.916 -2.105 -4.531 -0.128 -0.204 C 4BF 11 4BF OXT OXT O 0 1 N Y N Y N Y 74.972 38.421 -0.898 -5.063 -1.359 -0.246 OXT 4BF 12 4BF O O O 0 1 N N N Y N Y 76.410 37.112 -1.914 -5.236 0.828 0.013 O 4BF 13 4BF HD1 HD1 H 0 1 N N N N N N 76.021 41.688 -3.615 -0.657 -2.258 0.050 HD1 4BF 14 4BF HE1 HE1 H 0 1 N N N N N N 75.942 43.506 -5.274 1.765 -2.142 -0.377 HE1 4BF 15 4BF HE2 HE2 H 0 1 N N N N N N 72.455 41.732 -7.026 1.754 1.990 0.687 HE2 4BF 16 4BF HD2 HD2 H 0 1 N N N N N N 72.519 39.931 -5.296 -0.669 1.874 1.108 HD2 4BF 17 4BF HB3 HB3 H 0 1 N N N N N N 73.690 38.821 -3.691 -2.564 0.450 1.634 HB3 4BF 18 4BF HB2 HB2 H 0 1 N N N N N N 73.986 40.074 -2.367 -2.559 -1.273 1.189 HB2 4BF 19 4BF HA HCA H 0 1 N N N Y N N 76.377 39.815 -2.725 -2.718 -0.601 -1.226 HCA 4BF 20 4BF H H H 0 1 N N N Y Y N 77.084 38.012 -4.160 -3.386 1.660 -1.596 H 4BF 21 4BF H2 H2 H 0 1 N Y N Y Y N 76.319 39.169 -5.022 -3.113 2.030 -0.043 H2 4BF 22 4BF HXT HT1 H 0 1 N Y N Y N Y 75.423 38.028 -0.160 -6.012 -1.481 -0.102 HT1 4BF 23 # 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 4BF CD1 CE1 DOUB Y N 1 4BF CD1 CG SING Y N 2 4BF CD1 HD1 SING N N 3 4BF CE1 CZ SING Y N 4 4BF CE1 HE1 SING N N 5 4BF CZ BR SING N N 6 4BF CZ CE2 DOUB Y N 7 4BF CE2 CD2 SING Y N 8 4BF CE2 HE2 SING N N 9 4BF CD2 CG DOUB Y N 10 4BF CD2 HD2 SING N N 11 4BF CG CB SING N N 12 4BF CB CA SING N N 13 4BF CB HB3 SING N N 14 4BF CB HB2 SING N N 15 4BF CA N SING N N 16 4BF CA C SING N N 17 4BF CA HA SING N N 18 4BF N H SING N N 19 4BF N H2 SING N N 20 4BF C OXT SING N N 21 4BF C O DOUB N N 22 4BF OXT HXT SING N N 23 # 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 4BF SMILES ACDLabs 10.04 "Brc1ccc(cc1)CC(C(=O)O)N" 4BF SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccc(Br)cc1)C(O)=O" 4BF SMILES CACTVS 3.341 "N[CH](Cc1ccc(Br)cc1)C(O)=O" 4BF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@@H](C(=O)O)N)Br" 4BF SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)O)N)Br" 4BF InChI InChI 1.03 "InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" 4BF InChIKey InChI 1.03 PEMUHKUIQHFMTH-QMMMGPOBSA-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 4BF "SYSTEMATIC NAME" ACDLabs 10.04 4-bromo-L-phenylalanine 4BF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-bromophenyl)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 4BF "Create component" 2005-08-22 RCSB 4BF "Modify descriptor" 2011-06-04 RCSB 4BF "Modify synonyms" 2020-06-05 PDBE 4BF "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4BF _pdbx_chem_comp_synonyms.name P-BROMO-L-PHENYLALANINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #