data_A1INF
# 
_chem_comp.id                                    A1INF 
_chem_comp.name                                  "azanyl-oxidanylidene-(sulfoamino)phosphanium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H4 N2 O4 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-09-06 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        159.082 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INF 
_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        9GON 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1INF N1 N1 N 0 1 N N N N N N 7.086 -86.252 -42.829 2.955  -1.110 0.212  N1 A1INF 1  
A1INF P1 P1 P 1 1 N N N N N N 8.621 -86.152 -43.410 1.618  0.049  -0.169 P1 A1INF 2  
A1INF O1 O1 O 0 1 N N N N N N 9.523 -86.876 -42.460 1.847  1.594  -0.006 O1 A1INF 3  
A1INF N2 N2 N 0 1 N N N N N N 8.710 -86.672 -44.946 0.016  -0.573 -0.738 N2 A1INF 4  
A1INF S1 S1 S 0 1 N N N N N N 8.045 -88.047 -45.459 -1.369 -0.148 0.064  S1 A1INF 5  
A1INF O2 O2 O 0 1 N N N N N N 6.649 -87.949 -45.191 -1.117 -0.369 1.445  O2 A1INF 6  
A1INF O3 O3 O 0 1 N N N N N N 8.813 -89.060 -44.826 -1.546 1.354  -0.106 O3 A1INF 7  
A1INF O4 O4 O 0 1 N N N N N N 8.349 -88.032 -46.930 -2.443 -0.760 -0.638 O4 A1INF 8  
A1INF H1 H1 H 0 1 N N N N N N 7.086 -86.770 -41.974 2.747  -2.000 0.537  H1 A1INF 9  
A1INF H2 H2 H 0 1 N N N N N N 6.733 -85.332 -42.661 3.879  -0.842 0.088  H2 A1INF 10 
A1INF H4 H4 H 0 1 N N N N N N 9.685 -86.746 -45.153 -0.031 -1.155 -1.513 H4 A1INF 11 
A1INF H5 H5 H 0 1 N N N N N N 9.348 -89.503 -45.474 -2.333 1.709  0.329  H5 A1INF 12 
# 
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 
A1INF O4 S1 DOUB N N 1  
A1INF S1 O2 DOUB N N 2  
A1INF S1 N2 SING N N 3  
A1INF S1 O3 SING N N 4  
A1INF N2 P1 SING N N 5  
A1INF P1 N1 SING N N 6  
A1INF P1 O1 DOUB N N 7  
A1INF N1 H1 SING N N 8  
A1INF N1 H2 SING N N 9  
A1INF N2 H4 SING N N 10 
A1INF O3 H5 SING N N 11 
# 
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 
A1INF InChI            InChI                1.06  "InChI=1S/H3N2O4PS/c1-7(3)2-8(4,5)6/h(H3-,1,2,3,4,5,6)/p+1" 
A1INF InChIKey         InChI                1.06  UGZLMCWNUKYQNY-UHFFFAOYSA-O                                 
A1INF SMILES_CANONICAL CACTVS               3.385 "N[P+](=O)N[S](O)(=O)=O"                                    
A1INF SMILES           CACTVS               3.385 "N[P+](=O)N[S](O)(=O)=O"                                    
A1INF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "N[P+](=O)NS(=O)(=O)O"                                      
A1INF SMILES           "OpenEye OEToolkits" 2.0.7 "N[P+](=O)NS(=O)(=O)O"                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1INF 
_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        "azanyl-oxidanylidene-(sulfoamino)phosphanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1INF "Create component" 2024-09-06 PDBE 
A1INF "Modify PCM"       2024-09-27 PDBE 
A1INF "Initial release"  2025-07-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1INF 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               P1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
