data_6DU # _chem_comp.id 6DU _chem_comp.name 2-bromo-L-phenylalanine _chem_comp.type "L-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 2016-03-17 _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 244.085 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6DU _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 5ITF _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 6DU O O O 0 1 N N N Y N Y -10.538 -38.755 -29.638 -3.615 -0.703 0.054 O 6DU 1 6DU C C C 0 1 N N N Y N Y -10.041 -37.591 -29.371 -3.143 0.409 0.086 C 6DU 2 6DU CA CA C 0 1 N N S Y N N -10.363 -36.919 -28.072 -1.704 0.604 0.489 CA 6DU 3 6DU N N N 0 1 N N N Y Y N -11.781 -36.892 -27.863 -1.239 -0.574 1.233 N 6DU 4 6DU CB CB C 0 1 N N N N N N -9.638 -37.678 -26.974 -0.844 0.788 -0.764 CB 6DU 5 6DU CG CG C 0 1 Y N N N N N -8.190 -38.068 -27.205 0.572 1.105 -0.359 CG 6DU 6 6DU CD1 CD1 C 0 1 Y N N N N N -7.210 -37.104 -27.089 1.454 0.080 -0.065 CD1 6DU 7 6DU CD2 CD2 C 0 1 Y N N N N N -7.851 -39.350 -27.512 0.992 2.420 -0.286 CD2 6DU 8 6DU BR BR BR 0 0 N N N N N N -7.739 -35.236 -26.637 0.882 -1.719 -0.172 BRAD 6DU 9 6DU CE1 CE1 C 0 1 Y N N N N N -5.883 -37.449 -27.286 2.754 0.372 0.307 CE1 6DU 10 6DU CE2 CE2 C 0 1 Y N N N N N -6.528 -39.690 -27.710 2.294 2.711 0.080 CE2 6DU 11 6DU CZ CZ C 0 1 Y N N N N N -5.548 -38.734 -27.599 3.172 1.688 0.384 CZ 6DU 12 6DU HA H4 H 0 1 N N N Y N N -9.974 -35.890 -28.100 -1.620 1.489 1.120 H4 6DU 13 6DU H H5 H 0 1 N N N Y Y N -11.982 -36.441 -26.993 -1.307 -1.408 0.669 H5 6DU 14 6DU H2 H6 H 0 1 N Y N Y Y N -12.218 -36.388 -28.608 -0.297 -0.441 1.570 H6 6DU 15 6DU H8 H8 H 0 1 N N N N N N -9.666 -37.051 -26.071 -0.857 -0.131 -1.351 H8 6DU 16 6DU H9 H9 H 0 1 N N N N N N -10.200 -38.606 -26.793 -1.243 1.607 -1.362 H9 6DU 17 6DU H10 H10 H 0 1 N N N N N N -8.620 -40.104 -27.601 0.304 3.220 -0.515 H10 6DU 18 6DU H11 H11 H 0 1 N N N N N N -5.112 -36.699 -27.192 3.443 -0.428 0.536 H11 6DU 19 6DU H12 H12 H 0 1 N N N N N N -6.263 -40.709 -27.952 2.620 3.738 0.141 H12 6DU 20 6DU H13 H13 H 0 1 N N N N N N -4.513 -38.999 -27.759 4.188 1.915 0.670 H13 6DU 21 6DU OXT OXT O 0 1 N Y N Y N Y -9.234 -36.940 -30.201 -3.898 1.469 -0.243 OXT 6DU 22 6DU HXT HXT H 0 1 N Y N Y N Y -9.098 -37.460 -30.984 -4.813 1.293 -0.498 HXT 6DU 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 6DU O C DOUB N N 1 6DU C CA SING N N 2 6DU CA N SING N N 3 6DU CA CB SING N N 4 6DU CE2 CZ DOUB Y N 5 6DU CE2 CD2 SING Y N 6 6DU CZ CE1 SING Y N 7 6DU CD2 CG DOUB Y N 8 6DU CE1 CD1 DOUB Y N 9 6DU CG CD1 SING Y N 10 6DU CG CB SING N N 11 6DU CD1 BR SING N N 12 6DU CA HA SING N N 13 6DU N H SING N N 14 6DU N H2 SING N N 15 6DU CB H8 SING N N 16 6DU CB H9 SING N N 17 6DU CD2 H10 SING N N 18 6DU CE1 H11 SING N N 19 6DU CE2 H12 SING N N 20 6DU CZ H13 SING N N 21 6DU C OXT SING N N 22 6DU 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 6DU SMILES ACDLabs 12.01 "O=C(C(N)Cc1c(Br)cccc1)O" 6DU InChI InChI 1.03 "InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" 6DU InChIKey InChI 1.03 JFVLNTLXEZDFHW-QMMMGPOBSA-N 6DU SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccccc1Br)C(O)=O" 6DU SMILES CACTVS 3.385 "N[CH](Cc1ccccc1Br)C(O)=O" 6DU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)C[C@@H](C(=O)O)N)Br" 6DU SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)CC(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 6DU "SYSTEMATIC NAME" ACDLabs 12.01 2-bromo-L-phenylalanine 6DU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-3-(2-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 6DU "Create component" 2016-03-17 RCSB 6DU "Initial release" 2016-10-26 RCSB 6DU "Modify leaving atom flag" 2017-12-06 RCSB 6DU "Modify backbone" 2023-11-03 PDBE #