data_A1IOM
# 
_chem_comp.id                                    A1IOM 
_chem_comp.name                                  "dioxidovanadium(V) complex with furan-2-carboxylic acid (3-ethoxy-2-hydroxybenzylidene)hydrazide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N2 O6 V" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "13-ethoxy-5-(furan-2-yl)-2,4$l^{3}-dioxa-6,7$l^{4}-diaza-3$l^{7}-vanadatricyclo[7.4.0.0^{3,7}]trideca-1(9),4,7,10,12-pentaene 3,3-dioxide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-13 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        355.196 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IOM 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        9GOG 
_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 
A1IOM C1  C1  C 0 1 Y N N N N N -3.200 -25.752 -15.929 ? ? ? C1  A1IOM 1  
A1IOM N1  N1  N 0 1 N N N N N N -1.461 -28.019 -15.730 ? ? ? N1  A1IOM 2  
A1IOM N2  N2  N 0 1 N N N N N N -0.648 -29.152 -15.865 ? ? ? N2  A1IOM 3  
A1IOM C2  C2  C 0 1 Y N N N N N -2.480 -26.234 -17.043 ? ? ? C2  A1IOM 4  
A1IOM O2  O1  O 0 1 N N N N N N -1.303 -29.244 -13.661 ? ? ? O2  A1IOM 5  
A1IOM C3  C3  C 0 1 Y N N N N N -2.550 -25.604 -18.304 ? ? ? C3  A1IOM 6  
A1IOM V   V1  V 0 1 N N N N N N -2.873 -28.101 -14.141 ? ? ? V   A1IOM 7  
A1IOM O4  O2  O 0 1 N N N N N N -4.059 -29.042 -14.776 ? ? ? O4  A1IOM 8  
A1IOM O5  O3  O 0 1 N N N N N N -3.107 -27.835 -12.530 ? ? ? O5  A1IOM 9  
A1IOM O1  O4  O 0 1 N N N N N N -3.192 -26.297 -14.726 ? ? ? O1  A1IOM 10 
A1IOM C7  C4  C 0 1 N N N N N N -1.666 -27.390 -16.847 ? ? ? C7  A1IOM 11 
A1IOM C6  C5  C 0 1 Y N N N N N -4.020 -24.595 -16.105 ? ? ? C6  A1IOM 12 
A1IOM C5  C6  C 0 1 Y N N N N N -4.068 -23.999 -17.361 ? ? ? C5  A1IOM 13 
A1IOM C4  C7  C 0 1 Y N N N N N -3.349 -24.489 -18.445 ? ? ? C4  A1IOM 14 
A1IOM O3  O5  O 0 1 N N N N N N -4.713 -24.154 -15.020 ? ? ? O3  A1IOM 15 
A1IOM C9  C8  C 0 1 N N N N N N -5.527 -22.977 -15.263 ? ? ? C9  A1IOM 16 
A1IOM C10 C9  C 0 1 N N N N N N -6.207 -22.629 -13.986 ? ? ? C10 A1IOM 17 
A1IOM O6  O6  O 0 1 Y N N N N N 0.896  -31.344 -15.512 ? ? ? O6  A1IOM 18 
A1IOM C8  C10 C 0 1 N N N N N N -0.621 -29.692 -14.685 ? ? ? C8  A1IOM 19 
A1IOM C11 C11 C 0 1 Y N N N N N 0.188  -30.878 -14.421 ? ? ? C11 A1IOM 20 
A1IOM C14 C12 C 0 1 Y N N N N N 0.373  -31.594 -13.306 ? ? ? C14 A1IOM 21 
A1IOM C13 C13 C 0 1 Y N N N N N 1.307  -32.631 -13.762 ? ? ? C13 A1IOM 22 
A1IOM C12 C14 C 0 1 Y N N N N N 1.561  -32.428 -15.023 ? ? ? C12 A1IOM 23 
A1IOM H2  H2  H 0 1 N N N N N N -1.988 -25.988 -19.143 ? ? ? H2  A1IOM 24 
A1IOM H3  H3  H 0 1 N N N N N N -1.168 -27.783 -17.721 ? ? ? H3  A1IOM 25 
A1IOM H4  H4  H 0 1 N N N N N N -4.686 -23.124 -17.499 ? ? ? H4  A1IOM 26 
A1IOM H5  H5  H 0 1 N N N N N N -3.416 -23.994 -19.402 ? ? ? H5  A1IOM 27 
A1IOM H6  H6  H 0 1 N N N N N N -4.890 -22.141 -15.589 ? ? ? H6  A1IOM 28 
A1IOM H7  H7  H 0 1 N N N N N N -6.275 -23.192 -16.040 ? ? ? H7  A1IOM 29 
A1IOM H8  H8  H 0 1 N N N N N N -6.835 -21.738 -14.135 ? ? ? H8  A1IOM 30 
A1IOM H9  H9  H 0 1 N N N N N N -6.837 -23.472 -13.665 ? ? ? H9  A1IOM 31 
A1IOM H10 H10 H 0 1 N N N N N N -5.452 -22.420 -13.214 ? ? ? H10 A1IOM 32 
A1IOM H11 H11 H 0 1 N N N N N N -0.054 -31.447 -12.325 ? ? ? H11 A1IOM 33 
A1IOM H12 H12 H 0 1 N N N N N N 1.714  -33.426 -13.155 ? ? ? H12 A1IOM 34 
A1IOM H13 H13 H 0 1 N N N N N N 2.222  -33.047 -15.612 ? ? ? H13 A1IOM 35 
# 
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 
A1IOM V   O5  DOUB N N 1  
A1IOM V   O4  DOUB N N 2  
A1IOM V   O1  SING N N 3  
A1IOM V   O2  SING N N 4  
A1IOM V   N1  SING N N 5  
A1IOM N1  C7  DOUB N N 6  
A1IOM C7  C2  SING N N 7  
A1IOM C1  C2  DOUB Y N 8  
A1IOM C2  C3  SING Y N 9  
A1IOM C4  C3  DOUB Y N 10 
A1IOM C4  C5  SING Y N 11 
A1IOM C5  C6  DOUB Y N 12 
A1IOM C6  C1  SING Y N 13 
A1IOM O1  C1  SING N N 14 
A1IOM O3  C6  SING N N 15 
A1IOM O3  C9  SING N N 16 
A1IOM C9  C10 SING N N 17 
A1IOM N2  N1  SING N N 18 
A1IOM N2  C8  DOUB N N 19 
A1IOM O2  C8  SING N N 20 
A1IOM C8  C11 SING N N 21 
A1IOM O6  C11 SING Y N 22 
A1IOM O6  C12 SING Y N 23 
A1IOM C13 C12 DOUB Y N 24 
A1IOM C14 C13 SING Y N 25 
A1IOM C14 C11 DOUB Y N 26 
A1IOM C3  H2  SING N N 27 
A1IOM C7  H3  SING N N 28 
A1IOM C5  H4  SING N N 29 
A1IOM C4  H5  SING N N 30 
A1IOM C9  H6  SING N N 31 
A1IOM C9  H7  SING N N 32 
A1IOM C10 H8  SING N N 33 
A1IOM C10 H9  SING N N 34 
A1IOM C10 H10 SING N N 35 
A1IOM C14 H11 SING N N 36 
A1IOM C13 H12 SING N N 37 
A1IOM C12 H13 SING N N 38 
# 
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 
A1IOM InChI            InChI                1.06  "InChI=1S/C14H14N2O4.2O.V/c1-2-19-11-6-3-5-10(13(11)17)9-15-16-14(18)12-7-4-8-20-12;;;/h3-9,17H,2H2,1H3,(H,16,18);;;/q;;;+2/p-2/b15-9+;;;" 
A1IOM InChIKey         InChI                1.06  CYYWESREVLZULB-SFRYUHGMSA-L                                                                                                                
A1IOM SMILES_CANONICAL CACTVS               3.385 "CCOc1cccc2C=NN=C(O[V](=O)(=O)Oc12)c3occc3"                                                                                                
A1IOM SMILES           CACTVS               3.385 "CCOc1cccc2C=NN=C(O[V](=O)(=O)Oc12)c3occc3"                                                                                                
A1IOM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1cccc2c1O[V]3(=O)(=O)[N](=C2)N=C(O3)c4ccco4"                                                                                          
A1IOM SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1cccc2c1O[V]3(=O)(=O)[N](=C2)N=C(O3)c4ccco4"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IOM 
_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        "13-ethoxy-5-(furan-2-yl)-2,4-dioxa-6,7$l^{4}-diaza-3$l^{7}-vanadatricyclo[7.4.0.0^{3,7}]trideca-1(9),5,7,10,12-pentaene 3,3-dioxide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IOM 
_pdbx_chem_comp_synonyms.name         "13-ethoxy-5-(furan-2-yl)-2,4$l^{3}-dioxa-6,7$l^{4}-diaza-3$l^{7}-vanadatricyclo[7.4.0.0^{3,7}]trideca-1(9),4,7,10,12-pentaene 3,3-dioxide" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IOM "Create component" 2024-09-13 PDBE 
A1IOM "Modify synonyms"  2024-09-20 PDBE 
A1IOM "Modify name"      2024-10-04 PDBE 
A1IOM "Initial release"  2024-12-18 RCSB 
# 
