data_A1IE3
# 
_chem_comp.id                                    A1IE3 
_chem_comp.name                                  "bis(maltolato)oxidovanadium(IV) " 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N2 O14 V2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -4 
_chem_comp.pdbx_initial_date                     2024-06-18 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        541.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IE3 
_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        9FMY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_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 
A1IE3 C   C1  C 0  1 N N N N N N 1.951   11.613 8.873  1.951   11.613 8.873  C   A1IE3 1  
A1IE3 N   N1  N 0  1 N N N N N N 2.823   9.776  10.180 2.823   9.776  10.180 N   A1IE3 2  
A1IE3 O   O1  O 0  1 N N N N N N 1.950   12.406 9.805  1.950   12.406 9.805  O   A1IE3 3  
A1IE3 CA  C2  C 0  1 N N S N N N 1.852   10.117 9.110  1.852   10.117 9.110  CA  A1IE3 4  
A1IE3 CB  C3  C 0  1 N N N N N N 0.455   9.738  9.580  0.455   9.738  9.580  CB  A1IE3 5  
A1IE3 CG  C4  C 0  1 N N N N N N -0.674  10.102 8.657  -0.674  10.102 8.657  CG  A1IE3 6  
A1IE3 CD  C5  C 0  1 N N N N N N -1.987  9.477  9.195  -1.987  9.477  9.195  CD  A1IE3 7  
A1IE3 CE  C6  C 0  1 N N N N N N -3.250  9.750  8.436  -3.250  9.750  8.436  CE  A1IE3 8  
A1IE3 NZ  N2  N 0  1 N N N N N N -4.399  9.131  9.046  -4.399  9.131  9.046  NZ  A1IE3 9  
A1IE3 C1  C7  C 0  1 N N N N N N -5.424  8.545  8.450  -5.424  8.545  8.450  C1  A1IE3 10 
A1IE3 C2  C8  C 0  1 N N N N N N -5.498  8.447  7.008  -5.498  8.447  7.008  C2  A1IE3 11 
A1IE3 C3  C9  C 0  1 N N N N N N -6.691  7.904  6.485  -6.691  7.904  6.485  C3  A1IE3 12 
A1IE3 C4  C10 C 0  1 N N N N N N -6.903  7.852  5.081  -6.903  7.852  5.081  C4  A1IE3 13 
A1IE3 O5  O2  O 0  1 N N N N N N -6.096  8.421  4.160  -6.096  8.421  4.160  O5  A1IE3 14 
A1IE3 O3  O3  O 0  1 N N N N N N -7.730  7.480  7.269  -7.730  7.480  7.269  O3  A1IE3 15 
A1IE3 O4  O4  O -2 1 N N N N N N -7.962  7.198  4.704  -7.962  7.198  4.704  O4  A1IE3 16 
A1IE3 V1  V1  V 0  1 N N N N N N -9.364  6.731  6.133  -9.364  6.731  6.133  V1  A1IE3 17 
A1IE3 O6  O5  O 0  1 N N N N N N -10.407 6.022  5.095  -10.407 6.022  5.095  O6  A1IE3 18 
A1IE3 O7  O6  O 0  1 N N N N N N -8.539  4.969  6.721  -8.539  4.969  6.721  O7  A1IE3 19 
A1IE3 O8  O7  O 0  1 N N N N N N -10.329 6.765  7.826  -10.329 6.765  7.826  O8  A1IE3 20 
A1IE3 O9  O8  O -2 1 N N N N N N -10.040 8.611  5.983  -10.040 8.611  5.983  O9  A1IE3 21 
A1IE3 C8  C11 C 0  1 N N N N N N -10.728 7.984  8.139  -10.728 7.984  8.139  C8  A1IE3 22 
A1IE3 C9  C12 C 0  1 N N N N N N -10.610 8.938  7.083  -10.610 8.938  7.083  C9  A1IE3 23 
A1IE3 O15 O9  O 0  1 N N N N N N -11.169 10.187 7.270  -11.169 10.187 7.270  O15 A1IE3 24 
A1IE3 C12 C13 C 0  1 N N N N N N -11.273 8.292  9.389  -11.273 8.292  9.389  C12 A1IE3 25 
A1IE3 C13 C14 C 0  1 N N N N N N -11.060 7.403  10.517 -11.060 7.403  10.517 C13 A1IE3 26 
A1IE3 V2  V2  V 0  1 N N N N N N -6.071  8.401  2.285  -6.071  8.401  2.285  V2  A1IE3 27 
A1IE3 O11 O10 O 0  1 N N N N N N -5.664  8.250  0.427  -5.664  8.250  0.427  O11 A1IE3 28 
A1IE3 O12 O11 O 0  1 N N N N N N -4.132  8.069  2.593  -4.132  8.069  2.593  O12 A1IE3 29 
A1IE3 O13 O12 O 0  1 N N N N N N -7.742  8.772  2.083  -7.742  8.772  2.083  O13 A1IE3 30 
A1IE3 O14 O13 O 0  1 N N N N N N -5.417  10.208 2.354  -5.417  10.208 2.354  O14 A1IE3 31 
A1IE3 O16 O14 O 0  1 N N N N N N -11.314 7.697  11.766 -11.314 7.697  11.766 O16 A1IE3 32 
A1IE3 H1  H1  H 0  1 N N N N N N 2.024   11.985 7.862  2.024   11.985 7.862  H1  A1IE3 33 
A1IE3 H2  H2  H 0  1 N N N N N N 3.746   10.020 9.883  3.746   10.020 9.883  H2  A1IE3 34 
A1IE3 H3  H3  H 0  1 N N N N N N 2.595   10.283 11.011 2.595   10.283 11.011 H3  A1IE3 35 
A1IE3 H5  H5  H 0  1 N N N N N N 2.095   9.574  8.185  2.095   9.574  8.185  H5  A1IE3 36 
A1IE3 H6  H6  H 0  1 N N N N N N 0.433   8.648  9.724  0.433   8.648  9.724  H6  A1IE3 37 
A1IE3 H7  H7  H 0  1 N N N N N N 0.277   10.239 10.543 0.277   10.239 10.543 H7  A1IE3 38 
A1IE3 H8  H8  H 0  1 N N N N N N -0.777  11.196 8.614  -0.777  11.196 8.614  H8  A1IE3 39 
A1IE3 H9  H9  H 0  1 N N N N N N -0.466  9.713  7.649  -0.466  9.713  7.649  H9  A1IE3 40 
A1IE3 H10 H10 H 0  1 N N N N N N -1.847  8.386  9.218  -1.847  8.386  9.218  H10 A1IE3 41 
A1IE3 H11 H11 H 0  1 N N N N N N -2.132  9.849  10.220 -2.132  9.849  10.220 H11 A1IE3 42 
A1IE3 H12 H12 H 0  1 N N N N N N -3.412  10.837 8.398  -3.412  10.837 8.399  H12 A1IE3 43 
A1IE3 H13 H13 H 0  1 N N N N N N -3.139  9.360  7.413  -3.139  9.360  7.413  H13 A1IE3 44 
A1IE3 H14 H14 H 0  1 N N N N N N -6.221  8.132  9.051  -6.221  8.132  9.051  H14 A1IE3 45 
A1IE3 H15 H15 H 0  1 N N N N N N -4.689  8.770  6.370  -4.689  8.770  6.370  H15 A1IE3 46 
A1IE3 H17 H17 H 0  1 N N N N N N -9.720  8.238  8.500  -9.720  8.238  8.500  H17 A1IE3 47 
A1IE3 H18 H18 H 0  1 N N N N N N -11.020 10.720 6.498  -11.020 10.720 6.498  H18 A1IE3 48 
A1IE3 H19 H19 H 0  1 N N N N N N -11.854 9.194  9.516  -11.854 9.193  9.516  H19 A1IE3 49 
A1IE3 H20 H20 H 0  1 N N N N N N -10.660 6.422  10.308 -10.660 6.422  10.308 H20 A1IE3 50 
A1IE3 H24 H24 H 0  1 N N N N N N -11.092 6.956  12.318 -11.092 6.956  12.318 H24 A1IE3 51 
# 
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 
A1IE3 N   CA  SING N N 1  
A1IE3 CA  CB  SING N N 2  
A1IE3 CA  C   SING N N 3  
A1IE3 CB  CG  SING N N 4  
A1IE3 CG  CD  SING N N 5  
A1IE3 CD  CE  SING N N 6  
A1IE3 CE  NZ  SING N N 7  
A1IE3 NZ  C1  DOUB N N 8  
A1IE3 C   O   DOUB N N 9  
A1IE3 C1  C2  SING N N 10 
A1IE3 C2  C3  DOUB N Z 11 
A1IE3 C3  C4  SING N N 12 
A1IE3 C4  O5  SING N N 13 
A1IE3 O3  C3  SING N N 14 
A1IE3 O4  C4  DOUB N N 15 
A1IE3 V1  O3  SING N N 16 
A1IE3 V1  O4  SING N N 17 
A1IE3 V1  O7  SING N N 18 
A1IE3 V1  O6  DOUB N N 19 
A1IE3 V1  O8  SING N N 20 
A1IE3 V1  O9  SING N N 21 
A1IE3 O8  C8  SING N N 22 
A1IE3 C8  C9  SING N N 23 
A1IE3 O9  C9  DOUB N N 24 
A1IE3 C9  O15 SING N N 25 
A1IE3 C12 C8  SING N N 26 
A1IE3 C12 C13 DOUB N E 27 
A1IE3 O16 C13 SING N N 28 
A1IE3 V2  O5  SING N N 29 
A1IE3 V2  O11 SING N N 30 
A1IE3 V2  O12 SING N N 31 
A1IE3 V2  O13 DOUB N N 32 
A1IE3 V2  O14 SING N N 33 
A1IE3 C   H1  SING N N 34 
A1IE3 N   H2  SING N N 35 
A1IE3 N   H3  SING N N 36 
A1IE3 CA  H5  SING N N 37 
A1IE3 CB  H6  SING N N 38 
A1IE3 CB  H7  SING N N 39 
A1IE3 CG  H8  SING N N 40 
A1IE3 CG  H9  SING N N 41 
A1IE3 CD  H10 SING N N 42 
A1IE3 CD  H11 SING N N 43 
A1IE3 CE  H12 SING N N 44 
A1IE3 CE  H13 SING N N 45 
A1IE3 C1  H14 SING N N 46 
A1IE3 C2  H15 SING N N 47 
A1IE3 C8  H17 SING N N 48 
A1IE3 O15 H18 SING N N 49 
A1IE3 C12 H19 SING N N 50 
A1IE3 C13 H20 SING N N 51 
A1IE3 O16 H24 SING N N 52 
# 
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 
A1IE3 InChI            InChI                1.06  "InChI=1S/C10H16N2O4.C4H5O4.4H2O.2O.2V/c11-8(7-13)3-1-2-5-12-6-4-9(14)10(15)16;5-2-1-3(6)4(7)8;;;;;;;;/h4,6-8,14H,1-3,5,11H2,(H,15,16);1-3,5H,(H,7,8);4*1H2;;;;/q;-1;;;;;;;-1;+4/p-6/b9-4-,12-6-;2-1+;;;;;;;;/t8-;3-;;;;;;;;/m01......../s1" 
A1IE3 InChIKey         InChI                1.06  MQDNSSBMPLRBLP-HLUZNFTOSA-H                                                                                                                                                                                                                  
A1IE3 SMILES_CANONICAL CACTVS               3.385 "O.O.O.O.N[C@@H](CCCCN=C\C=C(O[V](=O)O[C@H](\C=C\O)C(=[O--])O)\C(=[O--])O[V]=O)C=O"                                                                                                                                                          
A1IE3 SMILES           CACTVS               3.385 "O.O.O.O.N[CH](CCCCN=CC=C(O[V](=O)O[CH](C=CO)C(=[O--])O)C(=[O--])O[V]=O)C=O"                                                                                                                                                                 
A1IE3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC/N=C\C=C/1\C(=[O-2][V]2(=O)(O1)([O-2]=C(C(O2)/C=C/O)O)[O])O[V](=O)([O])([O])[O])C[C@@H](C=O)N"                                                                                                                                          
A1IE3 SMILES           "OpenEye OEToolkits" 2.0.7 "C(CCN=CC=C1C(=[O-2][V]2(=O)(O1)([O-2]=C(C(O2)C=CO)O)[O])O[V](=O)([O])([O])[O])CC(C=O)N"                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IE3 
_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~{Z})-2-[(2~{Z})-2-[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]iminoethylidene]-5-$l^{1}-oxidanyl-8-oxidanyl-7-[(~{E})-2-oxidanylethenyl]-5-oxidanylidene-1,6-dioxa-4,9-dioxonia-5$l^{7}-vanadaspiro[4.4]nona-3,8-dien-3-yl]oxy-tris($l^{1}-oxidanyl)-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 
A1IE3 "Create component"  2024-06-18 PDBE 
A1IE3 "Modify descriptor" 2024-07-31 PDBE 
A1IE3 "Modify PCM"        2024-09-27 PDBE 
A1IE3 "Initial release"   2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IE3 
_pdbx_chem_comp_pcm.modified_residue_id                VAL 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   N 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
