data_6BR
# 
_chem_comp.id                                    6BR 
_chem_comp.name                                  threoninevanadate 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H8 N O7 V" 
_chem_comp.mon_nstd_parent_comp_id               THR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -3 
_chem_comp.pdbx_initial_date                     2016-03-03 
_chem_comp.pdbx_modified_date                    2025-07-23 
_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                        233.050 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     6BR 
_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        5IJS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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 
6BR N   N   N 0  1 N N N Y Y N 14.744 -0.753 37.279 -2.766 1.385  0.891  N   6BR 1  
6BR CA  CA  C 0  1 N N S Y N N 15.363 -0.505 35.972 -2.317 0.649  -0.299 CA  6BR 2  
6BR CB  CB  C 0  1 N N R N N N 16.186 0.795  36.067 -0.830 0.921  -0.535 CB  6BR 3  
6BR OG1 OG1 O 0  1 N N N N N N 15.279 1.874  36.308 -0.069 0.386  0.549  OG1 6BR 4  
6BR V   V   V 0  1 N N N N N N 15.526 2.873  37.859 1.624  -0.158 0.079  V   6BR 5  
6BR O1  O1  O 0  1 N N N N N N 15.752 3.871  39.391 3.259  -0.683 -0.374 O1  6BR 6  
6BR O2  O2  O -1 1 N N N N N N 15.316 1.389  38.929 2.010  1.494  -0.444 O2  6BR 7  
6BR O3  O3  O -1 1 N N N N N N 14.056 3.841  37.351 0.932  -1.316 -1.075 O3  6BR 8  
6BR O4  O4  O -1 1 N N N N N N 17.201 3.386  37.314 1.931  -0.653 1.757  O4  6BR 9  
6BR CG2 CG2 C 0  1 N N N N N N 16.916 1.083  34.770 -0.596 2.431  -0.627 CG2 6BR 10 
6BR C   C   C 0  1 N N N Y N Y 16.186 -1.676 35.480 -2.530 -0.827 -0.087 C   6BR 11 
6BR O   O   O 0  1 N N N Y N Y 15.864 -2.267 34.448 -2.655 -1.265 1.033  O   6BR 12 
6BR H   H1  H 0  1 N N N Y Y N 14.214 0.049  37.555 -3.759 1.273  1.031  H1  6BR 13 
6BR H2  H2  H 0  1 N Y N Y Y N 14.139 -1.546 37.216 -2.251 1.098  1.709  H2  6BR 14 
6BR HA  H4  H 0  1 N N N Y N N 14.561 -0.331 35.240 -2.889 0.978  -1.167 H4  6BR 15 
6BR H5  H5  H 0  1 N N N N N N 16.913 0.705  36.887 -0.518 0.448  -1.466 H5  6BR 16 
6BR H10 H10 H 0  1 N N N N N N 17.492 2.015  34.872 0.463  2.624  -0.795 H10 6BR 17 
6BR H11 H11 H 0  1 N N N N N N 17.600 0.252  34.542 -1.176 2.839  -1.454 H11 6BR 18 
6BR H12 H12 H 0  1 N N N N N N 16.186 1.191  33.954 -0.908 2.904  0.304  H12 6BR 19 
6BR OXT O5  O 0  1 N Y N Y N Y 17.236 -2.026 36.214 -2.580 -1.656 -1.141 O5  6BR 20 
6BR HXT H3  H 0  1 N Y N Y N Y 17.666 -2.774 35.816 -2.719 -2.595 -0.955 H3  6BR 21 
# 
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 
6BR O   C   DOUB N N 1  
6BR CG2 CB  SING N N 2  
6BR C   CA  SING N N 3  
6BR CA  CB  SING N N 4  
6BR CA  N   SING N N 5  
6BR CB  OG1 SING N N 6  
6BR OG1 V   SING N N 7  
6BR O4  V   SING N N 8  
6BR O3  V   SING N N 9  
6BR V   O2  SING N N 10 
6BR V   O1  DOUB N N 11 
6BR N   H   SING N N 12 
6BR N   H2  SING N N 13 
6BR CA  HA  SING N N 14 
6BR CB  H5  SING N N 15 
6BR CG2 H10 SING N N 16 
6BR CG2 H11 SING N N 17 
6BR CG2 H12 SING N N 18 
6BR C   OXT SING N N 19 
6BR OXT HXT SING N N 20 
# 
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 
6BR SMILES           ACDLabs              12.01 "NC(C(O[V]([O-])(=O)([O-])[O-])C)C(O)=O"                                                                     
6BR InChI            InChI                1.03  "InChI=1S/C4H8NO3.4O.V/c1-2(6)3(5)4(7)8;;;;;/h2-3H,5H2,1H3,(H,7,8);;;;;/q-1;;3*-1;+1/t2-,3+;;;;;/m1...../s1" 
6BR InChIKey         InChI                1.03  SQLQLYFUDRNKTK-YEICSIFDSA-N                                                                                  
6BR SMILES_CANONICAL CACTVS               3.385 "C[C@@H](O[V]([O-])([O-])([O-])=O)[C@H](N)C(O)=O"                                                            
6BR SMILES           CACTVS               3.385 "C[CH](O[V]([O-])([O-])([O-])=O)[CH](N)C(O)=O"                                                               
6BR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H]([C@@H](C(=O)O)N)O[V](=O)([O-])([O-])[O-]"                                                            
6BR SMILES           "OpenEye OEToolkits" 2.0.4 "CC(C(C(=O)O)N)O[V](=O)([O-])([O-])[O-]"                                                                     
# 
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 
6BR "SYSTEMATIC NAME" ACDLabs              12.01 "trioxido(oxo)(L-threoninato-kappaO~3~)vanadate(3-)"                                                        
6BR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{R},3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butan-2-yl]oxy-tris(oxidanidyl)-oxidanylidene-vanadium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6BR "Create component"      2016-03-03 EBI  
6BR "Initial release"       2016-06-15 RCSB 
6BR "Other modification"    2019-04-12 EBI  
6BR "Modify backbone"       2023-11-03 PDBE 
6BR "Modify PCM"            2024-09-27 PDBE 
6BR "Modify parent residue" 2025-07-23 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            6BR 
_pdbx_chem_comp_pcm.modified_residue_id                THR 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
