data_7N8 # _chem_comp.id 7N8 _chem_comp.name 4-Borono-L-phenylalanine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H12 B N O4" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-24 _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 209.007 _chem_comp.one_letter_code F _chem_comp.three_letter_code 7N8 _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 5MHH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7N8 O O O 0 1 N N N Y N Y -12.658 -29.126 -6.835 4.659 -0.828 -0.038 O 7N8 1 7N8 C C C 0 1 N N N Y N Y -11.761 -28.562 -7.490 3.955 0.143 -0.186 C 7N8 2 7N8 CA CA C 0 1 N N S Y N N -11.995 -28.252 -8.969 2.479 -0.028 -0.435 CA 7N8 3 7N8 N N N 0 1 N N N Y Y N -12.333 -29.535 -9.635 2.219 -1.389 -0.923 N 7N8 4 7N8 CB CB C 0 1 N N N N N N -13.151 -27.262 -9.091 1.712 0.202 0.869 CB 7N8 5 7N8 CG CG C 0 1 Y N N N N N -12.820 -25.826 -8.727 0.231 0.153 0.596 CG 7N8 6 7N8 CD2 CD2 C 0 1 Y N N N N N -12.493 -24.950 -9.759 -0.446 1.311 0.257 CD2 7N8 7 7N8 CE2 CE2 C 0 1 Y N N N N N -12.208 -23.610 -9.488 -1.803 1.272 0.006 CE2 7N8 8 7N8 CZ CZ C 0 1 Y N N N N N -12.256 -23.141 -8.183 -2.490 0.062 0.094 CZ 7N8 9 7N8 BZ BZ B 0 1 N N N N N N -11.938 -21.631 -7.899 -4.033 0.011 -0.192 BZ 7N8 10 7N8 OB1 OB1 O 0 1 N N N N N N -11.623 -20.783 -8.917 -4.732 -1.222 -0.101 OBZ1 7N8 11 7N8 OB2 OB2 O 0 1 N N N N N N -11.980 -21.147 -6.631 -4.731 1.198 -0.540 OBZ2 7N8 12 7N8 CE1 CE1 C 0 1 Y N N N N N -12.581 -24.011 -7.142 -1.803 -1.101 0.435 CE1 7N8 13 7N8 CD1 CD1 C 0 1 Y N N N N N -12.871 -25.356 -7.413 -0.446 -1.051 0.679 CD1 7N8 14 7N8 HA H2 H 0 1 N N N Y N N -11.084 -27.819 -9.408 2.151 0.695 -1.182 H2 7N8 15 7N8 H H3 H 0 1 N N N Y Y N -11.566 -30.170 -9.545 2.662 -1.544 -1.816 H3 7N8 16 7N8 H2 H4 H 0 1 N Y N Y Y N -13.145 -29.930 -9.205 2.515 -2.078 -0.248 H4 7N8 17 7N8 H6 H6 H 0 1 N N N N N N -13.501 -27.276 -10.134 1.975 -0.575 1.587 H6 7N8 18 7N8 H7 H7 H 0 1 N N N N N N -13.960 -27.602 -8.428 1.974 1.178 1.278 H7 7N8 19 7N8 H8 H8 H 0 1 N N N N N N -12.460 -25.310 -10.777 0.087 2.247 0.189 H8 7N8 20 7N8 H9 H9 H 0 1 N N N N N N -11.950 -22.939 -10.294 -2.330 2.176 -0.258 H9 7N8 21 7N8 H10 H10 H 0 1 N N N N N N -11.462 -19.914 -8.568 -5.677 -1.154 -0.294 H10 7N8 22 7N8 H11 H11 H 0 1 N N N N N N -12.211 -21.847 -6.032 -5.676 1.067 -0.696 H11 7N8 23 7N8 H12 H12 H 0 1 N N N N N N -12.609 -23.648 -6.125 -2.331 -2.041 0.504 H12 7N8 24 7N8 H13 H13 H 0 1 N N N N N N -13.133 -26.026 -6.608 0.088 -1.953 0.940 H13 7N8 25 7N8 OXT O1 O 0 1 N Y N Y N Y -10.567 -28.260 -6.938 4.488 1.373 -0.123 O1 7N8 26 7N8 HXT H1 H 0 1 N Y N Y N Y -10.557 -28.542 -6.031 5.438 1.433 0.043 H1 7N8 27 # 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 7N8 CD2 CE2 DOUB Y N 1 7N8 CD2 CG SING Y N 2 7N8 N CA SING N N 3 7N8 CE2 CZ SING Y N 4 7N8 CB CA SING N N 5 7N8 CB CG SING N N 6 7N8 CA C SING N N 7 7N8 OB1 BZ SING N N 8 7N8 CG CD1 DOUB Y N 9 7N8 CZ BZ SING N N 10 7N8 CZ CE1 DOUB Y N 11 7N8 BZ OB2 SING N N 12 7N8 C O DOUB N N 13 7N8 CD1 CE1 SING Y N 14 7N8 CA HA SING N N 15 7N8 N H SING N N 16 7N8 N H2 SING N N 17 7N8 CB H6 SING N N 18 7N8 CB H7 SING N N 19 7N8 CD2 H8 SING N N 20 7N8 CE2 H9 SING N N 21 7N8 OB1 H10 SING N N 22 7N8 OB2 H11 SING N N 23 7N8 CE1 H12 SING N N 24 7N8 CD1 H13 SING N N 25 7N8 C OXT SING N N 26 7N8 OXT HXT SING N N 27 # 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 7N8 InChI InChI 1.03 "InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m0/s1" 7N8 InChIKey InChI 1.03 NFIVJOSXJDORSP-QMMMGPOBSA-N 7N8 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc(cc1)B(O)O)C(O)=O" 7N8 SMILES CACTVS 3.385 "N[CH](Cc1ccc(cc1)B(O)O)C(O)=O" 7N8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccc(cc1)C[C@@H](C(=O)O)N)(O)O" 7N8 SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccc(cc1)CC(C(=O)O)N)(O)O" # _pdbx_chem_comp_identifier.comp_id 7N8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-[4-(dihydroxyboranyl)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 7N8 "Create component" 2016-11-24 EBI 7N8 "Initial release" 2017-10-11 RCSB 7N8 "Other modification" 2019-04-15 PDBE 7N8 "Modify backbone" 2023-11-03 PDBE #