data_XJE
#

_chem_comp.id                                   XJE
_chem_comp.name                                 "[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H13 O6 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-04-17
_chem_comp.pdbx_modified_date                   2019-04-12
_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                       284.202
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XJE
_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       6D1E
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
XJE  C01  C1   C  0  1  N  N  N  51.674  10.173  43.476  -1.598   3.572   0.002  C01  XJE   1  
XJE  C03  C2   C  0  1  Y  N  N  50.344  11.624  44.942  -1.651   1.196   0.002  C03  XJE   2  
XJE  C04  C3   C  0  1  Y  N  N  50.423  12.647  43.993  -3.032   1.279   0.010  C04  XJE   3  
XJE  C05  C4   C  0  1  Y  N  N  49.681  13.807  44.233  -3.800   0.126   0.012  C05  XJE   4  
XJE  C06  C5   C  0  1  N  N  N  49.731  14.977  43.251  -5.303   0.233   0.022  C06  XJE   5  
XJE  C07  C6   C  0  1  Y  N  N  48.914  13.939  45.362  -3.205  -1.119   0.005  C07  XJE   6  
XJE  C08  C7   C  0  1  Y  N  N  48.879  12.912  46.306  -1.822  -1.230  -0.004  C08  XJE   7  
XJE  C10  C8   C  0  1  N  N  N  48.051  12.188  48.364   0.110  -2.567  -0.020  C10  XJE   8  
XJE  C12  C9   C  0  1  N  N  N  48.661  10.961  48.190   0.958  -1.441  -0.023  C12  XJE   9  
XJE  C13  C10  C  0  1  N  N  N  49.446  10.722  47.110   0.424  -0.192  -0.015  C13  XJE  10  
XJE  C14  C11  C  0  1  N  N  N  49.993   9.307  46.885   1.307   1.029  -0.017  C14  XJE  11  
XJE  C19  C12  C  0  1  Y  N  N  49.563  11.752  46.108  -1.035  -0.064  -0.005  C19  XJE  12  
XJE  O02  O1   O  0  1  N  N  N  51.083  10.442  44.708  -0.899   2.326  -0.006  O02  XJE  13  
XJE  O09  O2   O  0  1  N  N  N  48.137  13.072  47.405  -1.227  -2.442  -0.011  O09  XJE  14  
XJE  O11  O3   O  0  1  N  N  N  47.443  12.418  49.305   0.602  -3.681  -0.027  O11  XJE  15  
XJE  O16  O4   O  0  1  N  N  N  47.760   8.018  47.163   3.398  -0.258   1.341  O16  XJE  16  
XJE  O17  O5   O  0  1  N  N  N  48.262   8.741  44.780   3.295  -0.391  -1.177  O17  XJE  17  
XJE  O18  O6   O  0  1  N  N  N  49.400   6.808  45.823   3.997   1.812  -0.164  O18  XJE  18  
XJE  P15  P1   P  0  1  N  N  N  48.774   8.173  46.109   3.056   0.513  -0.030  P15  XJE  19  
XJE  H1   H1   H  0  1  N  N  N  52.194   9.205  43.522  -0.880   4.392  -0.005  H1   XJE  20  
XJE  H2   H2   H  0  1  N  N  N  50.898  10.136  42.697  -2.234   3.637  -0.881  H2   XJE  21  
XJE  H3   H3   H  0  1  N  N  N  52.397  10.966  43.235  -2.215   3.636   0.899  H3   XJE  22  
XJE  H4   H4   H  0  1  N  N  N  51.034  12.545  43.108  -3.513   2.246   0.016  H4   XJE  23  
XJE  H5   H5   H  0  1  N  N  N  48.935  14.861  42.501  -5.672   0.262  -1.003  H5   XJE  24  
XJE  H6   H6   H  0  1  N  N  N  49.585  15.921  43.797  -5.726  -0.630   0.536  H6   XJE  25  
XJE  H7   H7   H  0  1  N  N  N  50.709  14.992  42.748  -5.600   1.145   0.540  H7   XJE  26  
XJE  H8   H8   H  0  1  N  N  N  48.337  14.838  45.521  -3.817  -2.009   0.007  H8   XJE  27  
XJE  H9   H9   H  0  1  N  N  N  48.511  10.182  48.923   2.030  -1.571  -0.030  H9   XJE  28  
XJE  H10  H10  H  0  1  N  N  N  50.290   8.888  47.858   1.098   1.627  -0.904  H10  XJE  29  
XJE  H11  H11  H  0  1  N  N  N  50.875   9.373  46.230   1.110   1.622   0.876  H11  XJE  30  
XJE  H12  H12  H  0  1  N  N  N  46.916   8.307  46.836   3.264   0.275   2.136  H12  XJE  31  
XJE  H13  H13  H  0  1  N  N  N  49.333   6.617  44.895   4.944   1.612  -0.178  H13  XJE  32  
#   #
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
XJE  C06  C05  SING  N  N   1  
XJE  C01  O02  SING  N  N   2  
XJE  C04  C05  DOUB  Y  N   3  
XJE  C04  C03  SING  Y  N   4  
XJE  C05  C07  SING  Y  N   5  
XJE  O02  C03  SING  N  N   6  
XJE  O17  P15  DOUB  N  N   7  
XJE  C03  C19  DOUB  Y  N   8  
XJE  C07  C08  DOUB  Y  N   9  
XJE  O18  P15  SING  N  N  10  
XJE  C19  C08  SING  Y  N  11  
XJE  C19  C13  SING  N  N  12  
XJE  P15  C14  SING  N  N  13  
XJE  P15  O16  SING  N  N  14  
XJE  C08  O09  SING  N  N  15  
XJE  C14  C13  SING  N  N  16  
XJE  C13  C12  DOUB  N  N  17  
XJE  O09  C10  SING  N  N  18  
XJE  C12  C10  SING  N  N  19  
XJE  C10  O11  DOUB  N  N  20  
XJE  C01  H1   SING  N  N  21  
XJE  C01  H2   SING  N  N  22  
XJE  C01  H3   SING  N  N  23  
XJE  C04  H4   SING  N  N  24  
XJE  C06  H5   SING  N  N  25  
XJE  C06  H6   SING  N  N  26  
XJE  C06  H7   SING  N  N  27  
XJE  C07  H8   SING  N  N  28  
XJE  C12  H9   SING  N  N  29  
XJE  C14  H10  SING  N  N  30  
XJE  C14  H11  SING  N  N  31  
XJE  O16  H12  SING  N  N  32  
XJE  O18  H13  SING  N  N  33  
#   #
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
XJE  SMILES            ACDLabs               12.01  "COc1c2c(cc(c1)C)OC(=O)C=C2CP(O)(=O)O"  
XJE  InChI             InChI                 1.03   "InChI=1S/C12H13O6P/c1-7-3-9(17-2)12-8(6-19(14,15)16)5-11(13)18-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)"  
XJE  InChIKey          InChI                 1.03   OPIKUXFTGMKVTE-UHFFFAOYSA-N  
XJE  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12"  
XJE  SMILES            CACTVS                3.385  "COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12"  
XJE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc2c(c(c1)OC)C(=CC(=O)O2)CP(=O)(O)O"  
XJE  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc2c(c(c1)OC)C(=CC(=O)O2)CP(=O)(O)O"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
XJE  "SYSTEMATIC NAME"  ACDLabs               12.01  "[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid"  
XJE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(5-methoxy-7-methyl-2-oxidanylidene-chromen-4-yl)methylphosphonic 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
XJE  "Create component"  2018-04-17  RCSB  
XJE  "Initial release"   2019-04-17  RCSB  
##
