data_I3Y
# 
_chem_comp.id                                    I3Y 
_chem_comp.name                                  "2,2-bis($l^{1}-oxidanyl)-3-oxa-1$l^{4}-aza-2$l^{4}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 N O3 V" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-02-10 
_chem_comp.pdbx_modified_date                    2023-01-27 
_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                        229.106 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I3Y 
_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        7QWH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
I3Y V1  V1 V 0 1 N N N 14.956 6.737 13.980 1.718  0.104  -0.000 V1  I3Y 1  
I3Y OAA O1 O 0 1 N N N 14.093 7.031 15.509 0.848  1.760  0.000  OAA I3Y 2  
I3Y CAD C1 C 0 1 Y N N 13.659 2.672 13.456 -1.488 -2.699 0.001  CAD I3Y 3  
I3Y CAE C2 C 0 1 Y N N 14.355 3.832 13.178 -0.164 -2.245 0.001  CAE I3Y 4  
I3Y CAF C3 C 0 1 Y N N 12.872 2.644 14.562 -2.500 -1.781 0.000  CAF I3Y 5  
I3Y CAG C4 C 0 1 Y N N 11.756 4.840 17.356 -2.850 1.878  -0.000 CAG I3Y 6  
I3Y NAH N1 N 1 1 Y N N 14.256 4.901 14.008 0.100  -0.985 -0.000 NAH I3Y 7  
I3Y CAI C5 C 0 1 Y N N 11.793 3.706 16.586 -3.200 0.562  -0.001 CAI I3Y 8  
I3Y CAJ C6 C 0 1 Y N N 13.331 5.991 15.924 -0.484 1.349  0.000  CAJ I3Y 9  
I3Y CAK C7 C 0 1 Y N N 12.521 5.995 17.025 -1.521 2.269  0.000  CAK I3Y 10 
I3Y CAL C8 C 0 1 Y N N 12.632 3.700 15.452 -2.186 -0.410 -0.000 CAL I3Y 11 
I3Y CAM C9 C 0 1 Y N N 13.416 4.843 15.111 -0.826 -0.004 -0.000 CAM I3Y 12 
I3Y OA1 O2 O 0 1 N N N 16.491 6.331 14.467 2.719  -0.149 1.523  OA1 I3Y 13 
I3Y OA2 O3 O 0 1 N N N 14.780 6.767 12.050 2.720  -0.151 -1.522 OA2 I3Y 14 
I3Y H1  H1 H 0 1 N N N 13.739 1.810 12.811 -1.706 -3.756 0.001  H1  I3Y 15 
I3Y H2  H2 H 0 1 N N N 14.979 3.888 12.298 0.646  -2.960 0.000  H2  I3Y 16 
I3Y H3  H3 H 0 1 N N N 12.378 1.708 14.779 -3.530 -2.105 -0.001 H3  I3Y 17 
I3Y H4  H4 H 0 1 N N N 11.131 4.858 18.236 -3.623 2.631  -0.000 H4  I3Y 18 
I3Y H5  H5 H 0 1 N N N 11.197 2.842 16.840 -4.240 0.271  -0.002 H5  I3Y 19 
I3Y H6  H6 H 0 1 N N N 12.461 6.877 17.646 -1.286 3.323  0.001  H6  I3Y 20 
I3Y H7  H7 H 0 1 N N N 15.070 7.609 11.718 3.530  0.376  -1.552 H7  I3Y 21 
I3Y H8  H8 H 0 1 N N N 16.532 6.328 15.416 3.530  0.378  1.553  H8  I3Y 22 
# 
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 
I3Y OA2 V1  SING N N 1  
I3Y CAE CAD DOUB Y N 2  
I3Y CAE NAH SING Y N 3  
I3Y CAD CAF SING Y N 4  
I3Y V1  NAH SING N N 5  
I3Y V1  OA1 SING N N 6  
I3Y V1  OAA SING N N 7  
I3Y NAH CAM DOUB Y N 8  
I3Y CAF CAL DOUB Y N 9  
I3Y CAM CAL SING Y N 10 
I3Y CAM CAJ SING Y N 11 
I3Y CAL CAI SING Y N 12 
I3Y OAA CAJ SING N N 13 
I3Y CAJ CAK DOUB Y N 14 
I3Y CAI CAG DOUB Y N 15 
I3Y CAK CAG SING Y N 16 
I3Y CAD H1  SING N N 17 
I3Y CAE H2  SING N N 18 
I3Y CAF H3  SING N N 19 
I3Y CAG H4  SING N N 20 
I3Y CAI H5  SING N N 21 
I3Y CAK H6  SING N N 22 
I3Y H7  OA2 SING N N 23 
I3Y H8  OA1 SING N N 24 
# 
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 
I3Y InChI            InChI                1.06  "InChI=1S/C9H7NO.2H2O.V/c11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-6,11H;2*1H2;/q;;;+4/p-3" 
I3Y InChIKey         InChI                1.06  VHSPINZPWRCWRI-UHFFFAOYSA-K                                                         
I3Y SMILES_CANONICAL CACTVS               3.385 "O[V]1(O)Oc2cccc3ccc[n+]1c23"                                                       
I3Y SMILES           CACTVS               3.385 "O[V]1(O)Oc2cccc3ccc[n+]1c23"                                                       
I3Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2ccc[n+]3c2c(c1)O[V]3(O)O"                                                     
I3Y SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2ccc[n+]3c2c(c1)O[V]3(O)O"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           I3Y 
_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-bis(oxidanyl)-3-oxa-1-azonia-2$l^{4}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I3Y "Create component"  2022-02-10 PDBE 
I3Y "Modify descriptor" 2022-08-22 RCSB 
I3Y "Initial release"   2023-02-01 RCSB 
# 
