data_IY9
# 
_chem_comp.id                                    IY9 
_chem_comp.name                                  "[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-furan-2-yl]methyl dihydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N3 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-02 
_chem_comp.pdbx_modified_date                    2023-07-28 
_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                        303.165 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IY9 
_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        7YOR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
IY9 C13 C1  C 0 1 Y N N 63.783 90.398 53.448 -1.017 1.724  0.041  C13 IY9 1  
IY9 C1  C2  C 0 1 N N N 67.067 94.255 52.057 -5.170 -1.052 0.131  C1  IY9 2  
IY9 C2  C3  C 0 1 N N N 67.640 93.481 53.129 -4.127 -1.905 -0.282 C2  IY9 3  
IY9 C3  C4  C 0 1 N N N 66.856 92.513 53.714 -2.874 -1.402 -0.394 C3  IY9 4  
IY9 C5  C5  C 0 1 N N N 64.996 93.059 52.220 -3.673 0.701  0.288  C5  IY9 5  
IY9 C9  C6  C 0 1 Y N N 64.756 91.239 53.943 -1.370 0.443  -0.215 C9  IY9 6  
IY9 C11 C7  C 0 1 Y N N 64.058 90.027 55.675 0.791  0.599  -0.587 C11 IY9 7  
IY9 C12 C8  C 0 1 Y N N 63.339 89.616 54.562 0.374  1.821  -0.199 C12 IY9 8  
IY9 C14 C9  C 0 1 N N N 64.032 89.547 57.158 2.204  0.224  -0.950 C14 IY9 9  
IY9 N4  N1  N 0 1 N N N 65.558 92.253 53.311 -2.655 -0.087 -0.104 N4  IY9 10 
IY9 N6  N2  N 0 1 N N N 65.804 94.061 51.616 -4.910 0.221  0.402  N6  IY9 11 
IY9 N7  N3  N 0 1 N N N 67.805 95.262 51.415 -6.454 -1.535 0.247  N7  IY9 12 
IY9 O8  O1  O 0 1 N N N 63.860 92.857 51.858 -3.459 1.874  0.544  O8  IY9 13 
IY9 O10 O2  O 0 1 Y N N 64.921 91.018 55.295 -0.271 -0.231 -0.594 O10 IY9 14 
IY9 O15 O3  O 0 1 N N N 62.406 88.665 54.544 1.145  2.936  -0.065 O15 IY9 15 
IY9 O16 O4  O 0 1 N N N 65.105 88.767 57.385 2.895  -0.219 0.220  O16 IY9 16 
IY9 O18 O5  O 0 1 N N N 66.341 89.488 59.554 4.839  -1.249 1.659  O18 IY9 17 
IY9 O19 O6  O 0 1 N N N 66.479 90.899 57.408 4.600  -1.778 -0.797 O19 IY9 18 
IY9 O20 O7  O 0 1 N N N 67.745 88.688 57.528 5.378  0.544  -0.186 O20 IY9 19 
IY9 P17 P1  P 0 1 N N N 66.627 89.555 58.071 4.432  -0.699 0.202  P17 IY9 20 
IY9 H1  H1  H 0 1 N N N 63.428 90.341 52.429 -1.672 2.521  0.363  H1  IY9 21 
IY9 H2  H2  H 0 1 N N N 68.652 93.655 53.463 -4.323 -2.943 -0.506 H2  IY9 22 
IY9 H3  H3  H 0 1 N N N 67.272 91.931 54.523 -2.058 -2.036 -0.707 H3  IY9 23 
IY9 H4  H4  H 0 1 N N N 64.061 90.419 57.828 2.189  -0.578 -1.688 H4  IY9 24 
IY9 H5  H5  H 0 1 N N N 63.113 88.972 57.344 2.715  1.092  -1.367 H5  IY9 25 
IY9 H6  H6  H 0 1 N N N 67.391 95.790 50.674 -6.643 -2.464 0.044  H6  IY9 26 
IY9 H7  H7  H 0 1 N N N 68.745 95.451 51.699 -7.170 -0.945 0.531  H7  IY9 27 
IY9 H8  H8  H 0 1 N N N 62.304 88.304 55.417 1.528  3.046  0.816  H8  IY9 28 
IY9 H9  H9  H 0 1 N N N 66.096 90.350 59.869 5.754  -1.556 1.722  H9  IY9 29 
IY9 H10 H10 H 0 1 N N N 68.192 89.149 56.828 5.319  1.290  0.426  H10 IY9 30 
# 
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 
IY9 N7  C1  SING N N 1  
IY9 N6  C1  DOUB N N 2  
IY9 N6  C5  SING N N 3  
IY9 O8  C5  DOUB N N 4  
IY9 C1  C2  SING N N 5  
IY9 C5  N4  SING N N 6  
IY9 C2  C3  DOUB N N 7  
IY9 N4  C3  SING N N 8  
IY9 N4  C9  SING N N 9  
IY9 C13 C9  DOUB Y N 10 
IY9 C13 C12 SING Y N 11 
IY9 C9  O10 SING Y N 12 
IY9 O15 C12 SING N N 13 
IY9 C12 C11 DOUB Y N 14 
IY9 O10 C11 SING Y N 15 
IY9 C11 C14 SING N N 16 
IY9 C14 O16 SING N N 17 
IY9 O16 P17 SING N N 18 
IY9 O19 P17 DOUB N N 19 
IY9 O20 P17 SING N N 20 
IY9 P17 O18 SING N N 21 
IY9 C13 H1  SING N N 22 
IY9 C2  H2  SING N N 23 
IY9 C3  H3  SING N N 24 
IY9 C14 H4  SING N N 25 
IY9 C14 H5  SING N N 26 
IY9 N7  H6  SING N N 27 
IY9 N7  H7  SING N N 28 
IY9 O15 H8  SING N N 29 
IY9 O18 H9  SING N N 30 
IY9 O20 H10 SING N N 31 
# 
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 
IY9 InChI            InChI                1.06  "InChI=1S/C9H10N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-3,13H,4H2,(H2,10,11,14)(H2,15,16,17)" 
IY9 InChIKey         InChI                1.06  ZPERLPSVNPNRDZ-UHFFFAOYSA-N                                                                                           
IY9 SMILES_CANONICAL CACTVS               3.385 "NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)c2"                                                                          
IY9 SMILES           CACTVS               3.385 "NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)c2"                                                                          
IY9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(c(oc1N2C=CC(=NC2=O)N)COP(=O)(O)O)O"                                                                              
IY9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(c(oc1N2C=CC(=NC2=O)N)COP(=O)(O)O)O"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           IY9 
_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        "[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-furan-2-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IY9 "Create component" 2022-08-02 PDBJ 
IY9 "Initial release"  2023-08-02 RCSB 
# 
