data_9XN
# 
_chem_comp.id                                    9XN 
_chem_comp.name                                  "Phosphoramidothioic O,O-acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H4 N O2 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-27 
_chem_comp.pdbx_modified_date                    2018-03-02 
_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                        113.076 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9XN 
_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        5OL4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9XN O1 O1 O 0 1 N N N 29.600 73.786 73.928 0.877  0.447  -1.417 O1 9XN 1 
9XN O4 O2 O 0 1 N N N 30.288 71.449 73.660 0.802  1.004  1.151  O4 9XN 2 
9XN P2 P1 P 0 1 N N N 29.431 72.367 74.506 0.286  -0.008 0.010  P2 9XN 3 
9XN S3 S1 S 0 1 N N N 29.756 72.272 76.426 -1.576 0.021  -0.051 S3 9XN 4 
9XN N5 N1 N 0 1 N N N 27.793 72.016 74.088 0.812  -1.567 0.363  N5 9XN 5 
9XN H1 H1 H 0 1 N N N 29.840 74.386 74.625 1.843  0.456  -1.458 H1 9XN 6 
9XN H3 H3 H 0 1 N N N 27.180 72.599 74.622 0.508  -1.852 1.282  H3 9XN 7 
9XN H4 H4 H 0 1 N N N 27.653 72.190 73.113 0.501  -2.221 -0.339 H4 9XN 8 
9XN H5 H5 H 0 1 N N N 30.871 70.953 74.222 0.535  1.923  1.012  H5 9XN 9 
# 
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 
9XN O4 P2 SING N N 1 
9XN O1 P2 SING N N 2 
9XN N5 P2 SING N N 3 
9XN P2 S3 DOUB N N 4 
9XN O1 H1 SING N N 5 
9XN N5 H3 SING N N 6 
9XN N5 H4 SING N N 7 
9XN O4 H5 SING N N 8 
# 
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 
9XN InChI            InChI                1.03  "InChI=1S/H4NO2PS/c1-4(2,3)5/h(H4,1,2,3,5)" 
9XN InChIKey         InChI                1.03  RJBIAAZJODIFHR-UHFFFAOYSA-N                 
9XN SMILES_CANONICAL CACTVS               3.385 "N[P](O)(O)=S"                              
9XN SMILES           CACTVS               3.385 "N[P](O)(O)=S"                              
9XN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "NP(=S)(O)O"                                
9XN SMILES           "OpenEye OEToolkits" 2.0.6 "NP(=S)(O)O"                                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9XN "Create component"   2017-07-27 EBI  
9XN "Other modification" 2017-07-27 EBI  
9XN "Initial release"    2018-03-07 RCSB 
# 
