data_ITO
# 
_chem_comp.id                                    ITO 
_chem_comp.name                                  "[6,7-bis(chloranyl)-3-phosphono-quinoxalin-2-yl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 Cl2 N2 O6 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-12 
_chem_comp.pdbx_modified_date                    2022-11-04 
_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                        358.997 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ITO 
_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        7ZBV 
_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 
ITO N1  N1  N  0 1 Y N N 4.461 19.503 -1.561 0.073  -1.365 -0.013 N1  ITO 1  
ITO C7  C1  C  0 1 Y N N 4.208 18.725 -0.507 1.201  -0.692 -0.025 C7  ITO 2  
ITO O1  O1  O  0 1 N N N 4.271 19.073 3.352  2.492  3.182  0.090  O1  ITO 3  
ITO C1  C2  C  0 1 Y N N 5.768 20.893 -0.067 -1.094 0.711  -0.015 C1  ITO 4  
ITO O5  O2  O  0 1 N N N 4.001 16.286 -1.433 3.348  -1.683 1.472  O5  ITO 5  
ITO C5  C3  C  0 1 Y N N 5.506 21.486 -2.415 -2.316 -1.398 0.005  C5  ITO 6  
ITO C6  C4  C  0 1 Y N N 5.252 20.596 -1.342 -1.091 -0.707 -0.008 C6  ITO 7  
ITO C4  C5  C  0 1 Y N N 6.218 22.630 -2.189 -3.485 -0.700 0.011  C4  ITO 8  
ITO O4  O3  O  0 1 N N N 2.292 17.121 0.198  2.552  -3.070 -0.614 O4  ITO 9  
ITO C3  C6  C  0 1 Y N N 6.754 22.912 -0.934 -3.487 0.697  0.004  C3  ITO 10 
ITO O3  O4  O  0 1 N N N 2.157 17.829 -2.250 3.752  -0.866 -0.882 O3  ITO 11 
ITO C2  C7  C  0 1 Y N N 6.534 22.062 0.122  -2.320 1.398  -0.009 C2  ITO 12 
ITO N   N2  N  0 1 Y N N 5.515 20.081 1.010  0.068  1.373  -0.026 N   ITO 13 
ITO C   C8  C  0 1 Y N N 4.764 18.996 0.788  1.199  0.704  -0.032 C   ITO 14 
ITO O   O5  O  0 1 N N N 6.084 17.381 2.707  3.480  1.338  -1.321 O   ITO 15 
ITO O2  O6  O  0 1 N N N 3.681 16.991 2.062  3.686  1.111  1.184  O2  ITO 16 
ITO P   P1  P  0 1 N N N 4.789 18.030 2.339  2.774  1.603  -0.048 P   ITO 17 
ITO P1  P2  P  0 1 N N N 3.044 17.453 -1.104 2.779  -1.587 -0.031 P1  ITO 18 
ITO CL  CL1 CL 0 0 N N N 7.720 24.327 -0.673 -4.998 1.551  0.011  CL  ITO 19 
ITO CL1 CL2 CL 0 0 N N N 6.365 23.780 -3.487 -4.994 -1.557 0.027  CL1 ITO 20 
ITO H   H1  H  0 1 N N N 4.881 19.140 4.077  2.106  3.440  0.939  H   ITO 21 
ITO H5  H2  H  0 1 N N N 3.858 16.001 -2.328 4.192  -2.149 1.544  H5  ITO 22 
ITO H3  H3  H  0 1 N N N 5.139 21.261 -3.406 -2.329 -2.477 0.011  H3  ITO 23 
ITO H4  H4  H  0 1 N N N 1.357 17.212 0.056  1.884  -3.582 -0.139 H4  ITO 24 
ITO H2  H5  H  0 1 N N N 6.946 22.288 1.094  -2.336 2.478  -0.013 H2  ITO 25 
ITO H1  H6  H  0 1 N N N 4.031 16.116 2.178  4.545  1.551  1.238  H1  ITO 26 
# 
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 
ITO CL1 C4 SING N N 1  
ITO C5  C4 DOUB Y N 2  
ITO C5  C6 SING Y N 3  
ITO O3  P1 DOUB N N 4  
ITO C4  C3 SING Y N 5  
ITO N1  C6 DOUB Y N 6  
ITO N1  C7 SING Y N 7  
ITO O5  P1 SING N N 8  
ITO C6  C1 SING Y N 9  
ITO P1  C7 SING N N 10 
ITO P1  O4 SING N N 11 
ITO C3  CL SING N N 12 
ITO C3  C2 DOUB Y N 13 
ITO C7  C  DOUB Y N 14 
ITO C1  C2 SING Y N 15 
ITO C1  N  DOUB Y N 16 
ITO C   N  SING Y N 17 
ITO C   P  SING N N 18 
ITO O2  P  SING N N 19 
ITO P   O  DOUB N N 20 
ITO P   O1 SING N N 21 
ITO O1  H  SING N N 22 
ITO O5  H5 SING N N 23 
ITO C5  H3 SING N N 24 
ITO O4  H4 SING N N 25 
ITO C2  H2 SING N N 26 
ITO O2  H1 SING N N 27 
# 
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 
ITO InChI            InChI                1.06  "InChI=1S/C8H6Cl2N2O6P2/c9-3-1-5-6(2-4(3)10)12-8(20(16,17)18)7(11-5)19(13,14)15/h1-2H,(H2,13,14,15)(H2,16,17,18)" 
ITO InChIKey         InChI                1.06  BHYCREODMJPRFJ-UHFFFAOYSA-N                                                                                       
ITO SMILES_CANONICAL CACTVS               3.385 "O[P](O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1[P](O)(O)=O"                                                                    
ITO SMILES           CACTVS               3.385 "O[P](O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1[P](O)(O)=O"                                                                    
ITO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2c(cc(c1Cl)Cl)nc(c(n2)P(=O)(O)O)P(=O)(O)O"                                                                    
ITO SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2c(cc(c1Cl)Cl)nc(c(n2)P(=O)(O)O)P(=O)(O)O"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           ITO 
_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        "[6,7-bis(chloranyl)-3-phosphono-quinoxalin-2-yl]phosphonic 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 
ITO "Create component"  2022-04-12 PDBE 
ITO "Modify descriptor" 2022-08-22 RCSB 
ITO "Initial release"   2022-11-09 RCSB 
# 
