data_A1JFD
# 
_chem_comp.id                                    A1JFD 
_chem_comp.name                                  "2-[(4~{S})-1,1,6,6-tetrakis(oxidanyl)-3-oxidanylidene-2,5$l^{3},7-trioxa-1$l^{5},6$l^{4}-divanadabicyclo[3.2.0]heptan-4-yl]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 O10 V2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "dioxovanadium(V) complex of malic acid" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2025-06-04 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        317.983 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JFD 
_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        9RBT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1JFD V1  V1  V 0 1 N N N N N N 11.948 9.373  15.568 -0.001 1.588  -0.252 V1  A1JFD 1  
A1JFD C1  C1  C 0 1 N N N N N N 15.091 12.261 15.536 -0.206 -2.169 -0.619 C1  A1JFD 2  
A1JFD C2  C2  C 0 1 N N S N N N 14.196 11.391 16.474 0.788  -1.064 -0.401 C2  A1JFD 3  
A1JFD C3  C3  C 0 1 N N N N N N 14.853 10.352 17.406 2.070  -1.647 0.199  C3  A1JFD 4  
A1JFD C4  C4  C 0 1 N N N N N N 15.365 9.192  16.532 3.101  -0.557 0.338  C4  A1JFD 5  
A1JFD O1  O1  O 0 1 N N N N N N 14.342 12.931 14.754 -1.243 -2.051 0.224  O1  A1JFD 6  
A1JFD O2  O2  O 0 1 N N N N N N 16.175 11.866 15.016 -0.090 -3.048 -1.446 O2  A1JFD 7  
A1JFD O3  O3  O 1 1 N N N N N N 13.444 10.696 15.467 0.256  -0.085 0.482  O3  A1JFD 8  
A1JFD O4  O4  O 0 1 N N N N N N 16.676 9.128  15.922 2.838  0.570  -0.007 O4  A1JFD 9  
A1JFD O5  O5  O 0 1 N N N N N N 14.377 8.358  15.991 4.311  -0.839 0.846  O5  A1JFD 10 
A1JFD O6  O6  O 0 1 N N N N N N 11.811 9.163  17.189 -0.098 1.581  -2.086 O6  A1JFD 11 
A1JFD O7  O7  O 0 1 N N N N N N 12.233 7.962  14.872 1.143  2.865  0.405  O7  A1JFD 12 
A1JFD V2  V2  V 0 1 N N N N N N 12.420 12.499 14.878 -1.587 -0.259 0.443  V2  A1JFD 13 
A1JFD O8  O8  O 0 1 N N N N N N 11.972 13.700 15.970 -2.480 -0.206 -1.163 O8  A1JFD 14 
A1JFD O9  O9  O 0 1 N N N N N N 12.118 13.023 13.363 -2.508 -0.515 2.011  O9  A1JFD 15 
A1JFD O10 O10 O 0 1 N N N N N N 10.836 10.952 14.669 -1.656 1.583  0.575  O10 A1JFD 16 
A1JFD H1  H1  H 0 1 N N N N N N 13.544 12.051 17.065 1.017  -0.595 -1.360 H1  A1JFD 17 
A1JFD H2  H2  H 0 1 N N N N N N 15.693 10.813 17.946 1.852  -2.069 1.181  H2  A1JFD 18 
A1JFD H3  H3  H 0 1 N N N N N N 14.113 9.977  18.129 2.454  -2.430 -0.455 H3  A1JFD 19 
A1JFD H4  H4  H 0 1 N N N N N N 14.744 7.857  15.272 4.939  -0.107 0.915  H4  A1JFD 20 
A1JFD H5  H5  H 0 1 N N N N N N 11.116 8.541  17.371 -0.232 2.455  -2.476 H5  A1JFD 21 
A1JFD H6  H6  H 0 1 N N N N N N 11.472 7.401  14.969 1.013  3.744  0.023  H6  A1JFD 22 
A1JFD H7  H7  H 0 1 N N N N N N 11.041 13.635 16.148 -3.426 -0.391 -1.094 H7  A1JFD 23 
A1JFD H8  H8  H 0 1 N N N N N N 11.195 12.914 13.168 -3.456 -0.658 1.891  H8  A1JFD 24 
# 
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 
A1JFD V1 O3  SING N N 1  
A1JFD V1 O6  SING N N 2  
A1JFD V1 O7  SING N N 3  
A1JFD V1 O10 SING N N 4  
A1JFD C1 C2  SING N N 5  
A1JFD C1 O1  SING N N 6  
A1JFD C1 O2  DOUB N N 7  
A1JFD C2 C3  SING N N 8  
A1JFD C2 O3  SING N N 9  
A1JFD C3 C4  SING N N 10 
A1JFD C4 O4  DOUB N N 11 
A1JFD C4 O5  SING N N 12 
A1JFD O1 V2  SING N N 13 
A1JFD O3 V2  SING N N 14 
A1JFD V2 O8  SING N N 15 
A1JFD V2 O9  SING N N 16 
A1JFD V2 O10 SING N N 17 
A1JFD C2 H1  SING N N 18 
A1JFD C3 H2  SING N N 19 
A1JFD C3 H3  SING N N 20 
A1JFD O5 H4  SING N N 21 
A1JFD O6 H5  SING N N 22 
A1JFD O7 H6  SING N N 23 
A1JFD O8 H7  SING N N 24 
A1JFD O9 H8  SING N N 25 
# 
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 
A1JFD InChI            InChI                1.06  "InChI=1S/C4H5O5.4H2O.O.2V/c5-2(4(8)9)1-3(6)7;;;;;;;/h2H,1H2,(H,6,7)(H,8,9);4*1H2;;;/q+1;;;;;;+2;+3/p-5/t2-;;;;;;;/m0......./s1" 
A1JFD InChIKey         InChI                1.06  SZLWDXFDQGIOCQ-DXXUISRYSA-I                                                                                                      
A1JFD SMILES_CANONICAL CACTVS               3.385 "OC(=O)C[C@@H]1[O+]2[V](O)(O)O[V]2(O)(O)OC1=O"                                                                                   
A1JFD SMILES           CACTVS               3.385 "OC(=O)C[CH]1[O+]2[V](O)(O)O[V]2(O)(O)OC1=O"                                                                                     
A1JFD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@H]1C(=O)O[V]2([O+]1[V](O2)(O)O)(O)O)C(=O)O"                                                                                
A1JFD SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(=O)O[V]2([O+]1[V](O2)(O)O)(O)O)C(=O)O"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JFD 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-[(4~{S})-1,1,6,6-tetrakis(oxidanyl)-3-oxidanylidene-2,7-dioxa-5-oxonia-1$l^{5},6$l^{4}-divanadabicyclo[3.2.0]heptan-4-yl]ethanoic 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 
A1JFD "Create component" 2025-06-04 PDBE 
A1JFD "Modify synonyms"  2025-06-04 PDBE 
A1JFD "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JFD 
_pdbx_chem_comp_synonyms.name         "dioxovanadium(V) complex of malic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
