data_A1H23
# 
_chem_comp.id                                    A1H23 
_chem_comp.name                                  
;2-$l^{1}-oxidanyl-2,2'-spirobi[3-oxa-1$l^{4}-aza-2$l^{7}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene] 2-oxide
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H12 N2 O4 V" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-29 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        371.240 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H23 
_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        8RTK 
_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 
A1H23 O1  O1  O 0 1 N N N N N N 13.971 -15.884 -23.594 0.764  0.820  -2.395 O1  A1H23 1  
A1H23 O2  O2  O 0 1 N N N N N N 13.697 -13.309 -23.631 -0.765 -0.809 -2.399 O2  A1H23 2  
A1H23 V   V1  V 0 1 N N N N N N 12.616 -14.920 -23.421 -0.000 0.003  -1.273 V   A1H23 3  
A1H23 OAA O3  O 0 1 N N N N N N 12.296 -14.954 -25.145 1.339  -1.253 -1.296 OAA A1H23 4  
A1H23 CAD C1  C 0 1 Y N N N N N 10.310 -18.352 -22.231 1.267  2.630  1.472  CAD A1H23 5  
A1H23 CAE C2  C 0 1 Y N N N N N 11.147 -17.253 -22.056 0.453  2.075  0.543  CAE A1H23 6  
A1H23 CAF C3  C 0 1 Y N N N N N 9.885  -18.619 -23.487 2.478  2.030  1.822  CAF A1H23 7  
A1H23 CAG C4  C 0 1 Y N N N N N 10.184 -17.326 -26.953 4.360  -1.014 0.852  CAG A1H23 8  
A1H23 NAH N1  N 0 1 Y N N N N N 11.512 -16.509 -23.101 0.804  0.881  -0.100 NAH A1H23 9  
A1H23 CAI C5  C 0 1 Y N N N N N 9.769  -18.155 -25.961 4.052  0.163  1.503  CAI A1H23 10 
A1H23 CAJ C6  C 0 1 Y N N N N N 11.461 -15.978 -25.431 2.299  -0.899 -0.412 CAJ A1H23 11 
A1H23 CAK C7  C 0 1 Y N N N N N 11.039 -16.240 -26.701 3.503  -1.548 -0.095 CAK A1H23 12 
A1H23 CAL C8  C 0 1 Y N N N N N 10.185 -17.895 -24.639 2.853  0.823  1.195  CAL A1H23 13 
A1H23 CAM C9  C 0 1 Y N N N N N 11.051 -16.807 -24.364 1.992  0.265  0.231  CAM A1H23 14 
A1H23 OBA O4  O 0 1 N N N N N N 12.792 -14.949 -21.671 -1.339 1.259  -1.290 OBA A1H23 15 
A1H23 CBD C10 C 0 1 Y N N N N N 9.143  -12.394 -23.639 -1.266 -2.636 1.461  CBD A1H23 16 
A1H23 CBE C11 C 0 1 Y N N N N N 10.190 -13.174 -24.119 -0.451 -2.076 0.535  CBE A1H23 17 
A1H23 CBF C12 C 0 1 Y N N N N N 9.006  -12.280 -22.299 -2.477 -2.039 1.813  CBF A1H23 18 
A1H23 CBG C13 C 0 1 Y N N N N N 10.626 -13.389 -19.149 -4.360 1.009  0.857  CBG A1H23 19 
A1H23 NBH N2  N 0 1 Y N N N N N 11.038 -13.764 -23.277 -0.803 -0.879 -0.104 NBH A1H23 20 
A1H23 CBI C14 C 0 1 Y N N N N N 9.718  -12.740 -19.926 -4.053 -0.171 1.502  CBI A1H23 21 
A1H23 CBJ C15 C 0 1 Y N N N N N 11.799 -14.251 -21.069 -2.299 0.901  -0.407 CBJ A1H23 22 
A1H23 CBK C16 C 0 1 Y N N N N N 11.672 -14.141 -19.714 -3.503 1.548  -0.087 CBK A1H23 23 
A1H23 CBL C17 C 0 1 Y N N N N N 9.831  -12.846 -21.328 -2.853 -0.828 1.192  CBL A1H23 24 
A1H23 CBM C18 C 0 1 Y N N N N N 10.871 -13.612 -21.915 -1.992 -0.266 0.230  CBM A1H23 25 
A1H23 H2  H2  H 0 1 N N N N N N 10.011 -18.968 -21.396 0.972  3.555  1.951  H2  A1H23 26 
A1H23 H3  H3  H 0 1 N N N N N N 11.503 -17.001 -21.068 -0.482 2.561  0.296  H3  A1H23 27 
A1H23 H4  H4  H 0 1 N N N N N N 9.248  -19.482 -23.610 3.119  2.485  2.560  H4  A1H23 28 
A1H23 H5  H5  H 0 1 N N N N N N 9.848  -17.506 -27.963 5.283  -1.528 1.085  H5  A1H23 29 
A1H23 H6  H6  H 0 1 N N N N N N 9.132  -18.999 -26.181 4.727  0.572  2.239  H6  A1H23 30 
A1H23 H7  H7  H 0 1 N N N N N N 11.363 -15.610 -27.516 3.762  -2.471 -0.592 H7  A1H23 31 
A1H23 H8  H8  H 0 1 N N N N N N 8.463  -11.896 -24.314 -0.970 -3.563 1.936  H8  A1H23 32 
A1H23 H9  H9  H 0 1 N N N N N N 10.317 -13.303 -25.184 0.483  -2.561 0.285  H9  A1H23 33 
A1H23 H10 H10 H 0 1 N N N N N N 8.173  -11.691 -21.945 -3.118 -2.496 2.550  H10 A1H23 34 
A1H23 H11 H11 H 0 1 N N N N N N 10.542 -13.326 -18.074 -5.284 1.521  1.091  H11 A1H23 35 
A1H23 H12 H12 H 0 1 N N N N N N 8.927  -12.156 -19.479 -4.727 -0.583 2.236  H12 A1H23 36 
A1H23 H13 H13 H 0 1 N N N N N N 12.382 -14.637 -19.069 -3.763 2.473  -0.581 H13 A1H23 37 
# 
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 
A1H23 OAA CAJ SING N N 1  
A1H23 CAJ CAK DOUB Y N 2  
A1H23 CAG CAK SING Y N 3  
A1H23 CAG CAI DOUB Y N 4  
A1H23 CAI CAL SING Y N 5  
A1H23 CAF CAL DOUB Y N 6  
A1H23 CAD CAF SING Y N 7  
A1H23 CAD CAE DOUB Y N 8  
A1H23 CAE NAH SING Y N 9  
A1H23 NAH CAM DOUB Y N 10 
A1H23 CAJ CAM SING Y N 11 
A1H23 CAL CAM SING Y N 12 
A1H23 V   NAH DOUB N N 13 
A1H23 V   OAA SING N N 14 
A1H23 V   O1  DOUB N N 15 
A1H23 V   O2  DOUB N N 16 
A1H23 OBA CBJ SING N N 17 
A1H23 CBJ CBK DOUB Y N 18 
A1H23 CBG CBK SING Y N 19 
A1H23 CBG CBI DOUB Y N 20 
A1H23 CBI CBL SING Y N 21 
A1H23 CBF CBL DOUB Y N 22 
A1H23 CBD CBF SING Y N 23 
A1H23 CBD CBE DOUB Y N 24 
A1H23 CBE NBH SING Y N 25 
A1H23 NBH CBM DOUB Y N 26 
A1H23 CBJ CBM SING Y N 27 
A1H23 CBL CBM SING Y N 28 
A1H23 V   NBH DOUB N N 29 
A1H23 V   OBA SING N N 30 
A1H23 CAD H2  SING N N 31 
A1H23 CAE H3  SING N N 32 
A1H23 CAF H4  SING N N 33 
A1H23 CAG H5  SING N N 34 
A1H23 CAI H6  SING N N 35 
A1H23 CAK H7  SING N N 36 
A1H23 CBD H8  SING N N 37 
A1H23 CBE H9  SING N N 38 
A1H23 CBF H10 SING N N 39 
A1H23 CBG H11 SING N N 40 
A1H23 CBI H12 SING N N 41 
A1H23 CBK H13 SING N N 42 
# 
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 
A1H23 InChI            InChI                1.06  "InChI=1S/2C9H7NO.2O.V/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h2*1-6,11H;;;/q;;;;+2/p-2" 
A1H23 InChIKey         InChI                1.06  OZVTWOAUPDJZJU-UHFFFAOYSA-L                                                         
A1H23 SMILES_CANONICAL CACTVS               3.385 "O=[V]12(=[n]3cccc4cccc(O1)c34)(=[n]5cccc6cccc(O2)c56)=O"                           
A1H23 SMILES           CACTVS               3.385 "O=[V]12(=[n]3cccc4cccc(O1)c34)(=[n]5cccc6cccc(O2)c56)=O"                           
A1H23 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=CC2=CC=CN=3=C2C(=C1)O[V]34(=N5=C6C(=CC=C5)C=CC=C6O4)(=O)=O"                     
A1H23 SMILES           "OpenEye OEToolkits" 2.0.7 "C1=CC2=CC=CN=3=C2C(=C1)O[V]34(=N5=C6C(=CC=C5)C=CC=C6O4)(=O)=O"                     
# 
_pdbx_chem_comp_identifier.comp_id           A1H23 
_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        
;2,2'-spirobi[3-oxa-1$l^{5}-aza-2$l^{10}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1,1(12),4,6,8,10-hexaene] 2,2-dioxide
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H23 "Create component" 2024-01-29 PDBE 
A1H23 "Initial release"  2025-02-12 RCSB 
# 
