data_A1ING
# 
_chem_comp.id                                    A1ING 
_chem_comp.name                                  "dimethyl hydrogen phosphite" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H7 O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        110.049 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ING 
_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        9GOU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1ING C3  C1 C 0 1 N N N N N N 182.687 134.112 148.317 2.595  -0.480 0.126  C3  A1ING 1  
A1ING O1  O1 O 0 1 N N N N N N 185.424 132.585 146.680 -0.006 1.622  -0.237 O1  A1ING 2  
A1ING C2  C2 C 0 1 N N N N N N 186.211 134.545 148.575 -2.574 -0.521 0.125  C2  A1ING 3  
A1ING O2  O2 O 0 1 N N N N N N 185.352 134.963 147.554 -1.240 -0.549 -0.387 O2  A1ING 4  
A1ING O3  O3 O 0 1 N N N N N N 183.113 133.531 147.118 1.262  -0.530 -0.387 O3  A1ING 5  
A1ING P1  P1 P 0 1 N N N N N N 184.650 133.817 146.603 0.005  0.132  0.372  P1  A1ING 6  
A1ING H33 H1 H 0 1 N N N N N N 181.644 133.823 148.515 3.268  -0.994 -0.560 H33 A1ING 7  
A1ING H32 H2 H 0 1 N N N N N N 183.327 133.763 149.141 2.906  0.560  0.229  H32 A1ING 8  
A1ING H31 H3 H 0 1 N N N N N N 182.755 135.207 148.238 2.628  -0.967 1.100  H31 A1ING 9  
A1ING H1  H4 H 0 1 N N N N N N 186.311 132.749 146.383 -0.713 2.184  0.111  H1  A1ING 10 
A1ING H22 H5 H 0 1 N N N N N N 186.595 135.423 149.115 -2.901 0.514  0.228  H22 A1ING 11 
A1ING H23 H6 H 0 1 N N N N N N 185.662 133.897 149.274 -3.238 -1.045 -0.562 H23 A1ING 12 
A1ING H21 H7 H 0 1 N N N N N N 187.052 133.986 148.140 -2.600 -1.009 1.099  H21 A1ING 13 
# 
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 
A1ING P1 O1  SING N N 1  
A1ING P1 O3  SING N N 2  
A1ING P1 O2  SING N N 3  
A1ING O3 C3  SING N N 4  
A1ING O2 C2  SING N N 5  
A1ING C3 H33 SING N N 6  
A1ING C3 H32 SING N N 7  
A1ING C3 H31 SING N N 8  
A1ING O1 H1  SING N N 9  
A1ING C2 H22 SING N N 10 
A1ING C2 H23 SING N N 11 
A1ING C2 H21 SING N N 12 
# 
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 
A1ING InChI            InChI                1.06  "InChI=1S/C2H7O3P/c1-4-6(3)5-2/h3H,1-2H3" 
A1ING InChIKey         InChI                1.06  DLQDGVZAEYZNTG-UHFFFAOYSA-N               
A1ING SMILES_CANONICAL CACTVS               3.385 "COP(O)OC"                                
A1ING SMILES           CACTVS               3.385 "COP(O)OC"                                
A1ING SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COP(O)OC"                                
A1ING SMILES           "OpenEye OEToolkits" 2.0.7 "COP(O)OC"                                
# 
_pdbx_chem_comp_identifier.comp_id           A1ING 
_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        "dimethyl hydrogen phosphite" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ING "Create component" 2024-09-09 PDBE 
A1ING "Initial release"  2025-10-22 RCSB 
# 
