data_A1AZH
# 
_chem_comp.id                                    A1AZH 
_chem_comp.name                                  "(2R)-2,3-dihydroxypropane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H8 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-18 
_chem_comp.pdbx_modified_date                    2024-09-20 
_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                        156.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZH 
_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        9CP9 
_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.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 
A1AZH C01 C1 C 0 1 N N N N N N -4.543 2.833 36.530 2.605  0.637  0.430  C01 A1AZH 1  
A1AZH C02 C2 C 0 1 N N R N N N -5.299 4.086 36.955 1.302  0.078  -0.145 C02 A1AZH 2  
A1AZH O03 O1 O 0 1 N N N N N N -4.212 7.896 37.772 -2.526 0.697  0.737  O03 A1AZH 3  
A1AZH O01 O2 O 0 1 N N N N N N -5.459 2.073 35.818 3.709  0.160  -0.342 O01 A1AZH 4  
A1AZH C03 C3 C 0 1 N N N N N N -4.319 5.260 37.074 0.113  0.686  0.602  C03 A1AZH 5  
A1AZH O02 O3 O 0 1 N N N N N N -5.927 3.735 38.161 1.284  -1.342 0.008  O02 A1AZH 6  
A1AZH S01 S1 S 0 1 N N N N N N -5.147 6.847 37.340 -1.432 0.024  -0.079 S01 A1AZH 7  
A1AZH O04 O4 O 0 1 N N N N N N -5.798 7.424 36.157 -1.563 -1.357 0.230  O04 A1AZH 8  
A1AZH O05 O5 O 0 1 N N N N N N -6.146 6.819 38.406 -1.639 0.501  -1.402 O05 A1AZH 9  
A1AZH H02 H1 H 0 1 N N N N N N -4.188 2.280 37.412 2.580  1.726  0.394  H02 A1AZH 10 
A1AZH H03 H2 H 0 1 N N N N N N -3.686 3.098 35.894 2.716  0.309  1.463  H03 A1AZH 11 
A1AZH H04 H3 H 0 1 N N N N N N -6.048 4.327 36.186 1.234  0.331  -1.203 H04 A1AZH 12 
A1AZH H01 H4 H 0 1 N N N N N N -5.044 1.271 35.523 4.570  0.475  -0.034 H01 A1AZH 13 
A1AZH H05 H5 H 0 1 N N N N N N -3.645 5.070 37.922 0.181  0.434  1.660  H05 A1AZH 14 
A1AZH H06 H6 H 0 1 N N N N N N -3.732 5.322 36.146 0.126  1.770  0.486  H06 A1AZH 15 
A1AZH H07 H7 H 0 1 N N N N N N -6.422 4.477 38.488 1.342  -1.640 0.926  H07 A1AZH 16 
A1AZH H1  H8 H 0 1 N N N N N N -4.503 8.259 38.601 -3.423 0.437  0.483  H1  A1AZH 17 
# 
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 
A1AZH O01 C01 SING N N 1  
A1AZH C01 C02 SING N N 2  
A1AZH C02 O02 SING N N 3  
A1AZH C02 C03 SING N N 4  
A1AZH C03 S01 SING N N 5  
A1AZH S01 O03 SING N N 6  
A1AZH S01 O04 DOUB N N 7  
A1AZH S01 O05 DOUB N N 8  
A1AZH C01 H02 SING N N 9  
A1AZH C01 H03 SING N N 10 
A1AZH C02 H04 SING N N 11 
A1AZH O01 H01 SING N N 12 
A1AZH C03 H05 SING N N 13 
A1AZH C03 H06 SING N N 14 
A1AZH O02 H07 SING N N 15 
A1AZH O03 H1  SING N N 16 
# 
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 
A1AZH SMILES           ACDLabs              12.01 "OCC(O)CS(=O)(=O)O"                                                   
A1AZH InChI            InChI                1.06  "InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m1/s1" 
A1AZH InChIKey         InChI                1.06  YPFUJZAAZJXMIP-GSVOUGTGSA-N                                           
A1AZH SMILES_CANONICAL CACTVS               3.385 "OC[C@@H](O)C[S](O)(=O)=O"                                            
A1AZH SMILES           CACTVS               3.385 "OC[CH](O)C[S](O)(=O)=O"                                              
A1AZH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@H](CS(=O)(=O)O)O)O"                                             
A1AZH SMILES           "OpenEye OEToolkits" 2.0.7 "C(C(CS(=O)(=O)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 
A1AZH "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2,3-dihydroxypropane-1-sulfonic acid"        
A1AZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2,3-bis(oxidanyl)propane-1-sulfonic 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 
A1AZH "Create component" 2024-07-18 RCSB 
A1AZH "Initial release"  2024-09-25 RCSB 
# 
