data_6CV # _chem_comp.id 6CV _chem_comp.name 3-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 ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-15 _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 6CV _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 5IR1 _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 6CV BR BR1 BR 0 0 N N N N N N 26.274 -40.971 -28.803 3.210 0.817 0.124 BR 6CV 1 6CV N N1 N 0 1 N N N Y Y N 20.505 -36.448 -27.734 -2.953 -1.116 1.132 N 6CV 2 6CV CA C1 C 0 1 N N S Y N N 21.907 -36.636 -28.098 -2.702 0.138 0.410 CA 6CV 3 6CV CB C2 C 0 1 N N N N N N 22.661 -37.428 -27.020 -1.943 -0.162 -0.884 CB 6CV 4 6CV CG C3 C 0 1 Y N N N N N 24.120 -37.702 -27.305 -0.580 -0.712 -0.552 CG 6CV 5 6CV CD1 C4 C 0 1 Y N N N N N 25.093 -36.734 -27.083 -0.401 -2.075 -0.404 CD1 6CV 6 6CV CE1 C5 C 0 1 Y N N N N N 26.427 -37.027 -27.358 0.849 -2.579 -0.099 CE1 6CV 7 6CV CZ C6 C 0 1 Y N N N N N 26.802 -38.269 -27.860 1.921 -1.721 0.058 CZ 6CV 8 6CV CE2 C7 C 0 1 Y N N N N N 25.824 -39.220 -28.089 1.743 -0.357 -0.090 CE2 6CV 9 6CV CD2 C8 C 0 1 Y N N N N N 24.495 -38.936 -27.810 0.493 0.146 -0.401 CD2 6CV 10 6CV C C9 C 0 1 N N N Y N Y 22.023 -37.306 -29.472 -4.015 0.800 0.081 C 6CV 11 6CV O O1 O 0 1 N N N Y N Y 21.342 -38.298 -29.727 -5.034 0.152 0.075 O 6CV 12 6CV OXT O2 O 0 1 N Y N Y N Y 22.870 -36.759 -30.345 -4.052 2.111 -0.205 OXT 6CV 13 6CV H H1 H 0 1 N N N Y Y N 20.449 -36.011 -26.837 -3.505 -1.751 0.574 H 6CV 14 6CV H2 H2 H 0 1 N Y N Y Y N 20.059 -35.868 -28.416 -2.088 -1.548 1.421 H2 6CV 15 6CV HA H4 H 0 1 N N N Y N N 22.381 -35.646 -28.172 -2.105 0.803 1.035 HA 6CV 16 6CV HB1 H5 H 0 1 N N N N N N 22.602 -36.860 -26.080 -2.498 -0.896 -1.469 HB1 6CV 17 6CV HB2 H6 H 0 1 N N N N N N 22.154 -38.396 -26.896 -1.834 0.755 -1.463 HB2 6CV 18 6CV H7 H7 H 0 1 N N N N N N 24.817 -35.763 -26.700 -1.239 -2.745 -0.525 H7 6CV 19 6CV H8 H8 H 0 1 N N N N N N 27.183 -36.277 -27.178 0.988 -3.644 0.018 H8 6CV 20 6CV H9 H9 H 0 1 N N N N N N 27.839 -38.487 -28.067 2.898 -2.115 0.296 H9 6CV 21 6CV H10 H10 H 0 1 N N N N N N 23.741 -39.689 -27.989 0.354 1.211 -0.522 H10 6CV 22 6CV HXT H11 H 0 1 N Y N Y N Y 22.851 -37.252 -31.157 -4.917 2.491 -0.410 HXT 6CV 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 6CV O C DOUB N N 1 6CV C CA SING N N 2 6CV BR CE2 SING N N 3 6CV CA N SING N N 4 6CV CA CB SING N N 5 6CV CE2 CZ DOUB Y N 6 6CV CE2 CD2 SING Y N 7 6CV CZ CE1 SING Y N 8 6CV CD2 CG DOUB Y N 9 6CV CE1 CD1 DOUB Y N 10 6CV CG CD1 SING Y N 11 6CV CG CB SING N N 12 6CV C OXT SING N N 13 6CV N H SING N N 14 6CV N H2 SING N N 15 6CV CA HA SING N N 16 6CV CB HB1 SING N N 17 6CV CB HB2 SING N N 18 6CV CD1 H7 SING N N 19 6CV CE1 H8 SING N N 20 6CV CZ H9 SING N N 21 6CV CD2 H10 SING N N 22 6CV 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 6CV SMILES ACDLabs 12.01 "Brc1cccc(CC(N)C(O)=O)c1" 6CV InChI InChI 1.03 "InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" 6CV InChIKey InChI 1.03 GDMOHOYNMWWBAU-QMMMGPOBSA-N 6CV SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1cccc(Br)c1)C(O)=O" 6CV SMILES CACTVS 3.385 "N[CH](Cc1cccc(Br)c1)C(O)=O" 6CV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)Br)C[C@@H](C(=O)O)N" 6CV SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)Br)CC(C(=O)O)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 6CV "SYSTEMATIC NAME" ACDLabs 12.01 3-bromo-L-phenylalanine 6CV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-3-(3-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 6CV "Create component" 2016-03-15 RCSB 6CV "Initial release" 2016-10-26 RCSB 6CV "Modify backbone" 2023-11-03 PDBE #