data_BF7 # _chem_comp.id BF7 _chem_comp.name 4-bromo-D-phenylalanine _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 Br N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-18 _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 ? _chem_comp.three_letter_code BF7 _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 6PHQ _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 BF7 N N N 0 1 N N N Y Y N 0.849 5.788 8.434 -2.793 1.451 0.825 N BF7 1 BF7 CA CA C 0 1 N N R Y N N -0.360 5.705 9.240 -3.058 0.060 0.434 CA BF7 2 BF7 C C C 0 1 N N N Y N Y -1.573 5.447 8.375 -4.537 -0.126 0.211 C BF7 3 BF7 O O O 0 1 N N N Y N Y -2.651 6.081 8.600 -5.242 0.833 0.002 O BF7 4 BF7 CB CB C 0 1 N N N N N N -0.167 4.595 10.259 -2.303 -0.260 -0.858 CB BF7 5 BF7 CG CG C 0 1 Y N N N N N -1.397 4.289 11.101 -0.819 -0.193 -0.602 CG BF7 6 BF7 CD1 CD1 C 0 1 Y N N N N N -2.152 5.288 11.696 -0.142 1.001 -0.768 CD1 BF7 7 BF7 CD2 CD2 C 0 1 Y N N N N N -1.762 2.957 11.267 -0.137 -1.324 -0.195 CD2 BF7 8 BF7 CE1 CE1 C 0 1 Y N N N N N -3.255 4.964 12.457 1.218 1.063 -0.533 CE1 BF7 9 BF7 CE2 CE2 C 0 1 Y N N N N N -2.852 2.629 12.030 1.224 -1.263 0.041 CE2 BF7 10 BF7 CZ CZ C 0 1 Y N N N N N -3.598 3.620 12.611 1.903 -0.070 -0.131 CZ BF7 11 BF7 BR BR BR 0 0 N N N N N N -5.128 3.114 13.705 3.764 0.014 0.190 BR BF7 12 BF7 OXT O1 O 0 1 N Y N Y N Y -1.488 4.571 7.387 -5.070 -1.357 0.243 O1 BF7 13 BF7 H H1 H 0 1 N N N Y Y N 1.635 5.959 9.028 -1.817 1.586 1.043 H1 BF7 14 BF7 H2 H3 H 0 1 N Y N Y Y N 0.983 4.927 7.944 -3.095 2.092 0.106 H3 BF7 15 BF7 HA HCA H 0 1 N N N Y N N -0.507 6.653 9.778 -2.723 -0.609 1.226 HCA BF7 16 BF7 HB2 HB2 H 0 1 N N N N N N 0.116 3.679 9.720 -2.569 -1.261 -1.195 HB2 BF7 17 BF7 HB3 HB3 H 0 1 N N N N N N 0.648 4.889 10.936 -2.572 0.466 -1.625 HB3 BF7 18 BF7 HD1 HD1 H 0 1 N N N N N N -1.875 6.323 11.563 -0.677 1.885 -1.082 HD1 BF7 19 BF7 HD2 HD2 H 0 1 N N N N N N -1.184 2.178 10.792 -0.666 -2.256 -0.062 HD2 BF7 20 BF7 HE1 HE1 H 0 1 N N N N N N -3.844 5.738 12.926 1.747 1.995 -0.663 HE1 BF7 21 BF7 HE2 HE2 H 0 1 N N N N N N -3.122 1.593 12.173 1.757 -2.147 0.359 HE2 BF7 22 BF7 HXT H4 H 0 1 N Y N Y N Y -2.320 4.525 6.932 -6.023 -1.426 0.094 H4 BF7 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 BF7 C O DOUB N N 1 BF7 C CA SING N N 2 BF7 N CA SING N N 3 BF7 CA CB SING N N 4 BF7 CB CG SING N N 5 BF7 CG CD2 DOUB Y N 6 BF7 CG CD1 SING Y N 7 BF7 CD2 CE2 SING Y N 8 BF7 CD1 CE1 DOUB Y N 9 BF7 CE2 CZ DOUB Y N 10 BF7 CE1 CZ SING Y N 11 BF7 CZ BR SING N N 12 BF7 C OXT SING N N 13 BF7 N H SING N N 14 BF7 N H2 SING N N 15 BF7 CA HA SING N N 16 BF7 CB HB2 SING N N 17 BF7 CB HB3 SING N N 18 BF7 CD1 HD1 SING N N 19 BF7 CD2 HD2 SING N N 20 BF7 CE1 HE1 SING N N 21 BF7 CE2 HE2 SING N N 22 BF7 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 BF7 SMILES ACDLabs 12.01 "NC(Cc1ccc(cc1)Br)C(=O)O" BF7 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-/m1/s1" BF7 InChIKey InChI 1.03 PEMUHKUIQHFMTH-MRVPVSSYSA-N BF7 SMILES_CANONICAL CACTVS 3.385 "N[C@H](Cc1ccc(Br)cc1)C(O)=O" BF7 SMILES CACTVS 3.385 "N[CH](Cc1ccc(Br)cc1)C(O)=O" BF7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@H](C(=O)O)N)Br" BF7 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(C(=O)O)N)Br" # 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 BF7 "SYSTEMATIC NAME" ACDLabs 12.01 4-bromo-D-phenylalanine BF7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-azanyl-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 BF7 "Create component" 2019-07-18 RCSB BF7 "Initial release" 2020-07-01 RCSB BF7 "Modify backbone" 2023-11-03 PDBE #