data_XPO
# 
_chem_comp.id                                    XPO 
_chem_comp.name                                  "formyl phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H3 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-04-05 
_chem_comp.pdbx_modified_date                    2011-12-02 
_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                        126.005 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XPO 
_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        3RBO 
_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 
XPO C  C  C 0 1 N N N 20.673 25.113 73.469 1.808  0.155  -0.159 C  XPO 1  
XPO O  O  O 0 1 N N N 20.938 24.587 72.375 2.939  -0.138 0.147  O  XPO 2  
XPO P  P  P 0 1 N N N 21.803 26.317 75.366 -0.705 -0.018 -0.036 P  XPO 3  
XPO O1 O1 O 0 1 N N N 20.636 27.030 75.917 -1.799 -0.966 0.669  O1 XPO 4  
XPO O2 O2 O 0 1 N N N 21.527 25.045 74.604 0.771  -0.470 0.421  O2 XPO 5  
XPO O3 O3 O 0 1 N N N 22.544 27.183 74.438 -0.823 -0.136 -1.506 O3 XPO 6  
XPO O4 O4 O 0 1 N N N 22.699 25.959 76.476 -0.957 1.511  0.402  O4 XPO 7  
XPO H1 H1 H 0 1 N N N 19.742 25.652 73.563 1.630  0.924  -0.897 H1 XPO 8  
XPO H2 H2 H 0 1 N N N 20.602 27.908 75.557 -2.713 -0.750 0.438  H2 XPO 9  
XPO H3 H3 H 0 1 N N N 23.547 26.366 76.343 -0.895 1.663  1.355  H3 XPO 10 
# 
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 
XPO O  C  DOUB N N 1 
XPO C  O2 SING N N 2 
XPO O3 P  DOUB N N 3 
XPO O2 P  SING N N 4 
XPO P  O1 SING N N 5 
XPO P  O4 SING N N 6 
XPO C  H1 SING N N 7 
XPO O1 H2 SING N N 8 
XPO O4 H3 SING N N 9 
# 
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 
XPO SMILES_CANONICAL CACTVS               3.370 "O[P](O)(=O)OC=O"                               
XPO SMILES           CACTVS               3.370 "O[P](O)(=O)OC=O"                               
XPO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(=O)OP(=O)(O)O"                               
XPO SMILES           "OpenEye OEToolkits" 1.7.0 "C(=O)OP(=O)(O)O"                               
XPO InChI            InChI                1.03  "InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)" 
XPO InChIKey         InChI                1.03  TVISEJUYYBUVNV-UHFFFAOYSA-N                     
# 
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 
XPO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "phosphono methanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XPO "Create component"  2011-04-05 RCSB 
XPO "Modify descriptor" 2011-06-04 RCSB 
#