data_OJQ
#

_chem_comp.id                                   OJQ
_chem_comp.name                                 "[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl-(3-oxidanyl-1,2-oxazol-4-yl)azanium"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H15 N3 O7 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2020-03-16
_chem_comp.pdbx_modified_date                   2020-03-27
_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                       332.226
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OJQ
_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       6SCZ
_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
OJQ  C3    C1   C  0  1  Y  N  N   5.614  27.615  -12.594  -1.093   2.632   0.166  C3    OJQ   1  
OJQ  C4    C2   C  0  1  Y  N  N   4.560  26.877  -12.070  -0.550   1.356   0.288  C4    OJQ   2  
OJQ  C5    C3   C  0  1  Y  N  N   4.801  25.560  -11.669   0.815   1.202   0.110  C5    OJQ   3  
OJQ  C6    C4   C  0  1  Y  N  N   6.086  25.020  -11.796   1.587   2.310  -0.182  C6    OJQ   4  
OJQ  C2    C5   C  0  1  Y  N  N   6.866  27.031  -12.719  -0.253   3.695  -0.129  C2    OJQ   5  
OJQ  N     N1   N  1  1  N  N  N   2.724  27.830  -13.344  -1.913  -0.429  -0.641  N     OJQ   6  
OJQ  CA    C6   C  0  1  Y  N  N   1.480  28.525  -13.447  -2.725  -1.527  -0.345  CA    OJQ   7  
OJQ  C     C7   C  0  1  Y  N  N   1.267  29.844  -14.079  -4.112  -1.533  -0.043  C     OJQ   8  
OJQ  O     O1   O  0  1  N  N  N   2.323  30.514  -14.841  -4.936  -0.456   0.018  O     OJQ   9  
OJQ  CB    C8   C  0  1  Y  N  N   0.269  28.315  -12.840  -2.373  -2.832  -0.285  CB    OJQ  10  
OJQ  OG    O2   O  0  1  Y  N  N  -0.563  29.353  -13.211  -3.483  -3.513   0.034  OG    OJQ  11  
OJQ  ND    N2   N  0  1  Y  N  N   0.017  30.280  -13.953  -4.436  -2.781   0.164  ND    OJQ  12  
OJQ  C2A   C9   C  0  1  N  N  N   8.051  27.801  -13.273  -0.826   5.083  -0.264  C2A   OJQ  13  
OJQ  C4A   C10  C  0  1  N  N  N   3.189  27.515  -11.956  -1.426   0.172   0.608  C4A   OJQ  14  
OJQ  C5A   C11  C  0  1  N  N  N   3.723  24.676  -11.088   1.450  -0.159   0.233  C5A   OJQ  15  
OJQ  N1    N3   N  0  1  Y  N  N   7.067  25.758  -12.312   1.041   3.506  -0.292  N1    OJQ  16  
OJQ  O1    O3   O  0  1  N  N  N   5.424  28.884  -12.987  -2.428   2.831   0.327  O1    OJQ  17  
OJQ  O1P   O4   O  0  1  N  N  N   1.820  22.242  -11.114   5.372  -0.805  -0.113  O1P   OJQ  18  
OJQ  O2P   O5   O  0  1  N  N  N   0.791  24.449  -10.585   3.492  -2.334  -1.132  O2P   OJQ  19  
OJQ  O3P   O6   O  0  1  N  N  N   0.659  23.521  -12.941   3.709  -2.002   1.361  O3P   OJQ  20  
OJQ  O4P   O7   O  0  1  N  N  N   2.798  24.379  -12.119   2.857  -0.050   0.005  O4P   OJQ  21  
OJQ  P     P1   P  0  1  N  N  N   1.440  23.613  -11.655   3.854  -1.313   0.059  P     OJQ  22  
OJQ  H6    H1   H  0  1  N  N  N   6.281  24.007  -11.476   2.652   2.196  -0.322  H6    OJQ  23  
OJQ  H1    H2   H  0  1  N  N  N   2.633  26.966  -13.839  -1.127  -0.732  -1.197  H1    OJQ  24  
OJQ  H4    H3   H  0  1  N  N  N   1.977  31.308  -15.231  -4.989  -0.050   0.893  H4    OJQ  25  
OJQ  HB1   H4   H  0  1  N  N  N   0.013  27.490  -12.191  -1.390  -3.244  -0.459  HB1   OJQ  26  
OJQ  H2A3  H5   H  0  0  N  N  N   8.945  27.161  -13.255  -0.815   5.577   0.707  H2A3  OJQ  27  
OJQ  H2A1  H6   H  0  0  N  N  N   7.839  28.105  -14.308  -0.227   5.656  -0.971  H2A1  OJQ  28  
OJQ  H2A2  H7   H  0  0  N  N  N   8.228  28.695  -12.657  -1.852   5.018  -0.627  H2A2  OJQ  29  
OJQ  H4A   H8   H  0  1  N  N  N   3.253  28.439  -11.362  -0.850  -0.566   1.166  H4A   OJQ  30  
OJQ  H2    H9   H  0  1  N  N  N   2.489  26.817  -11.474  -2.275   0.500   1.208  H2    OJQ  31  
OJQ  H5A2  H10  H  0  0  N  N  N   3.212  25.201  -10.268   1.273  -0.554   1.233  H5A2  OJQ  32  
OJQ  H5A1  H11  H  0  0  N  N  N   4.169  23.745  -10.707   1.014  -0.832  -0.506  H5A1  OJQ  33  
OJQ  H3    H12  H  0  1  N  N  N   4.519  29.131  -12.836  -2.689   3.025   1.237  H3    OJQ  34  
OJQ  H5    H13  H  0  1  N  N  N   1.489  21.568  -11.697   6.029  -1.515  -0.090  H5    OJQ  35  
OJQ  H7    H14  H  0  1  N  N  N  -0.033  24.793  -10.908   3.566  -1.949  -2.016  H7    OJQ  36  
OJQ  H12   H15  H  0  1  N  N  N   3.426  28.393  -13.781  -2.446   0.255  -1.158  H12   OJQ  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
OJQ  O    C     SING  N  N   1  
OJQ  C    ND    DOUB  Y  N   2  
OJQ  C    CA    SING  Y  N   3  
OJQ  ND   OG    SING  Y  N   4  
OJQ  CA   N     SING  N  N   5  
OJQ  CA   CB    DOUB  Y  N   6  
OJQ  N    C4A   SING  N  N   7  
OJQ  C2A  C2    SING  N  N   8  
OJQ  OG   CB    SING  Y  N   9  
OJQ  O1   C3    SING  N  N  10  
OJQ  O3P  P     DOUB  N  N  11  
OJQ  C2   C3    DOUB  Y  N  12  
OJQ  C2   N1    SING  Y  N  13  
OJQ  C3   C4    SING  Y  N  14  
OJQ  N1   C6    DOUB  Y  N  15  
OJQ  O4P  P     SING  N  N  16  
OJQ  O4P  C5A   SING  N  N  17  
OJQ  C4   C4A   SING  N  N  18  
OJQ  C4   C5    DOUB  Y  N  19  
OJQ  C6   C5    SING  Y  N  20  
OJQ  C5   C5A   SING  N  N  21  
OJQ  P    O1P   SING  N  N  22  
OJQ  P    O2P   SING  N  N  23  
OJQ  C6   H6    SING  N  N  24  
OJQ  N    H1    SING  N  N  25  
OJQ  O    H4    SING  N  N  26  
OJQ  CB   HB1   SING  N  N  27  
OJQ  C2A  H2A3  SING  N  N  28  
OJQ  C2A  H2A1  SING  N  N  29  
OJQ  C2A  H2A2  SING  N  N  30  
OJQ  C4A  H4A   SING  N  N  31  
OJQ  C4A  H2    SING  N  N  32  
OJQ  C5A  H5A2  SING  N  N  33  
OJQ  C5A  H5A1  SING  N  N  34  
OJQ  O1   H3    SING  N  N  35  
OJQ  O1P  H5    SING  N  N  36  
OJQ  O2P  H7    SING  N  N  37  
OJQ  N    H12   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
OJQ  InChI             InChI                 1.03   "InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)/p+1"  
OJQ  InChIKey          InChI                 1.03   PXWFNGNWQUPGPJ-UHFFFAOYSA-O  
OJQ  SMILES_CANONICAL  CACTVS                3.385  "Cc1ncc(CO[P](O)(O)=O)c(C[NH2+]c2conc2O)c1O"  
OJQ  SMILES            CACTVS                3.385  "Cc1ncc(CO[P](O)(O)=O)c(C[NH2+]c2conc2O)c1O"  
OJQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c(cn1)COP(=O)(O)O)C[NH2+]c2conc2O)O"  
OJQ  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c(cn1)COP(=O)(O)O)C[NH2+]c2conc2O)O"  
#
_pdbx_chem_comp_identifier.comp_id          OJQ
_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-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl-(3-oxidanyl-1,2-oxazol-4-yl)azanium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OJQ  "Create component"  2020-03-16  PDBE  
OJQ  "Initial release"   2020-04-01  RCSB  
##
