data_XE1
#

_chem_comp.id                                   XE1
_chem_comp.name                                 "N,N'-(dihydroxy-lambda~5~-phosphanediyl)bis(phosphoramidic acid)"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "H9 N2 O8 P3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-14
_chem_comp.pdbx_modified_date                   2021-03-12
_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                       258.001
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XE1
_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       7L1A
_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
XE1  N3A   N1  N  0  1  N  N  N  6.842   -8.321  -19.852   1.567   0.187  -1.113  N3A   XE1   1  
XE1  N3B   N2  N  0  1  N  N  N  6.824   -5.751  -20.860  -1.568   0.192  -1.112  N3B   XE1   2  
XE1  O1A   O1  O  0  1  N  N  N  4.304   -8.275  -19.707   2.817   0.878   1.165  O1A   XE1   3  
XE1  O1B   O2  O  0  1  N  N  N  6.180   -6.355  -18.092  -0.000  -0.559   1.403  O1B   XE1   4  
XE1  O1G   O3  O  0  1  N  N  N  4.879   -5.971  -22.535  -2.822  -1.509   0.377  O1G   XE1   5  
XE1  O2A   O4  O  0  1  N  N  N  5.255   -8.767  -21.864   2.818  -1.518   0.374  O2A   XE1   6  
XE1  O2B   O5  O  0  1  N  N  N  8.542   -6.359  -19.050   0.003   1.580   0.245  O2B   XE1   7  
XE1  O2G   O6  O  0  1  N  N  N  4.174   -5.361  -20.292  -2.813   0.887   1.168  O2G   XE1   8  
XE1  O3G   O7  O  0  1  N  N  N  5.430   -3.761  -21.662  -4.248   0.134  -0.902  O3G   XE1   9  
XE1  O4A   O8  O  0  1  N  N  N  5.406  -10.384  -20.147   4.248   0.121  -0.906  O4A   XE1  10  
XE1  PA    P1  P  0  1  N  N  N  5.364   -8.962  -20.404   2.875  -0.117  -0.099  PA    XE1  11  
XE1  PB    P2  P  0  1  N  N  N  6.996   -6.678  -19.456  -0.000  -0.069  -0.245  PB    XE1  12  
XE1  PG    P3  P  0  1  N  N  N  5.252   -5.186  -21.339  -2.876  -0.108  -0.096  PG    XE1  13  
XE1  H3A1  H1  H  0  0  N  N  N  7.084   -8.835  -19.029   1.619   1.117  -1.500  H3A1  XE1  14  
XE1  H3B1  H2  H  0  0  N  N  N  7.175   -6.304  -21.616  -1.619  -0.375  -1.945  H3B1  XE1  15  
XE1  H1    H3  H  0  1  N  N  N  3.746   -7.832  -20.336   2.851   1.816   0.930  H1    XE1  16  
XE1  H1B1  H4  H  0  0  N  N  N  6.416   -6.988  -17.424  -0.002  -1.518   1.528  H1B1  XE1  17  
XE1  H2B1  H5  H  0  0  N  N  N  8.766   -6.833  -18.257   0.003   2.209  -0.489  H2B1  XE1  18  
XE1  H2    H6  H  0  1  N  N  N  3.495   -5.934  -20.628  -2.844   1.825   0.932  H2    XE1  19  
XE1  H3    H7  H  0  1  N  N  N  5.268   -3.623  -22.588  -5.045  -0.020  -0.377  H3    XE1  20  
XE1  H4    H8  H  0  1  N  N  N  5.354  -10.857  -20.969   5.045  -0.037  -0.382  H4    XE1  21  
XE1  HB1   H9  H  0  1  N  N  N  5.977   -6.023  -19.533  -0.003  -1.477  -0.664  HB1   XE1  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
XE1  O1G  PG    DOUB  N  N   1  
XE1  O2A  PA    DOUB  N  N   2  
XE1  O3G  PG    SING  N  N   3  
XE1  PG   N3B   SING  N  N   4  
XE1  PG   O2G   SING  N  N   5  
XE1  N3B  PB    SING  N  N   6  
XE1  PA   O4A   SING  N  N   7  
XE1  PA   N3A   SING  N  N   8  
XE1  PA   O1A   SING  N  N   9  
XE1  N3A  PB    SING  N  N  10  
XE1  PB   O2B   SING  N  N  11  
XE1  PB   O1B   SING  N  N  12  
XE1  N3A  H3A1  SING  N  N  13  
XE1  N3B  H3B1  SING  N  N  14  
XE1  O1A  H1    SING  N  N  15  
XE1  O1B  H1B1  SING  N  N  16  
XE1  O2B  H2B1  SING  N  N  17  
XE1  O2G  H2    SING  N  N  18  
XE1  O3G  H3    SING  N  N  19  
XE1  O4A  H4    SING  N  N  20  
XE1  PB   HB1   SING  N  N  21  
#   #
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
XE1  SMILES            ACDLabs               12.01  "N(P(NP(=O)(O)O)(O)O)P(O)(=O)O"  
XE1  InChI             InChI                 1.03   "InChI=1S/H9N2O8P3/c3-11(4,1-12(5,6)7)2-13(8,9)10/h3-4,11H,(H3,1,5,6,7)(H3,2,8,9,10)"  
XE1  InChIKey          InChI                 1.03   ODGUPQBDYZTXCT-UHFFFAOYSA-N  
XE1  SMILES_CANONICAL  CACTVS                3.385  "O[PH](O)(N[P](O)(O)=O)N[P](O)(O)=O"  
XE1  SMILES            CACTVS                3.385  "O[PH](O)(N[P](O)(O)=O)N[P](O)(O)=O"  
XE1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "N(P(NP(=O)(O)O)(O)O)P(=O)(O)O"  
XE1  SMILES            "OpenEye OEToolkits"  2.0.7  "N(P(NP(=O)(O)O)(O)O)P(=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
XE1  "SYSTEMATIC NAME"  ACDLabs               12.01  "N,N'-(dihydroxy-lambda~5~-phosphanediyl)bis(phosphoramidic acid)"  
XE1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[[bis(oxidanyl)-(phosphonoamino)-$l^{5}-phosphanyl]amino]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
XE1  "Create component"  2020-12-14  RCSB  
XE1  "Initial release"   2021-03-17  RCSB  
##
