data_A1H79
# 
_chem_comp.id                                    A1H79 
_chem_comp.name                                  "BES buffer" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H15 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-12 
_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                        213.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H79 
_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        9EZA 
_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 
A1H79 C5  C1  C 0 1 N N N N N N 29.757 84.234 43.919 2.268  0.891  -0.845 C5  A1H79 1  
A1H79 C6  C2  C 0 1 N N N N N N 30.684 83.958 45.064 3.505  1.507  -0.189 C6  A1H79 2  
A1H79 C8  C3  C 0 1 N N N N N N 29.270 86.690 43.478 -0.067 0.407  -0.425 C8  A1H79 3  
A1H79 C1  C4  C 0 1 N N N N N N 28.342 85.552 45.558 1.641  -0.535 1.009  C1  A1H79 4  
A1H79 C2  C5  C 0 1 N N N N N N 26.979 86.196 45.670 1.706  -1.791 0.138  C2  A1H79 5  
A1H79 O3  O1  O 0 1 N N N N N N 26.226 85.977 44.493 2.871  -1.738 -0.688 O3  A1H79 6  
A1H79 N4  N1  N 0 1 N N N N N N 28.821 85.403 44.135 1.254  0.616  0.182  N4  A1H79 7  
A1H79 O7  O2  O 0 1 N N N N N N 30.738 82.562 45.239 4.133  0.535  0.650  O7  A1H79 8  
A1H79 C9  C6  C 0 1 N N N N N N 30.677 87.161 43.790 -1.133 0.377  0.672  C9  A1H79 9  
A1H79 S10 S1  S 0 1 N N N N N N 31.511 88.183 42.590 -2.755 0.049  -0.070 S10 A1H79 10 
A1H79 O11 O3  O 0 1 N N N N N N 31.889 89.397 43.273 -3.175 1.153  -0.860 O11 A1H79 11 
A1H79 O12 O4  O 0 1 N N N N N N 30.601 88.424 41.480 -2.813 -1.278 -0.576 O12 A1H79 12 
A1H79 O13 O5  O 0 1 N N N N N N 32.711 87.411 42.194 -3.718 0.043  1.109  O13 A1H79 13 
A1H79 H5A H1  H 0 1 N N N N N N 29.148 83.334 43.746 1.862  1.586  -1.579 H5A A1H79 14 
A1H79 H5B H2  H 0 1 N N N N N N 30.366 84.442 43.027 2.545  -0.040 -1.340 H5B A1H79 15 
A1H79 H6A H3  H 0 1 N N N N N N 31.688 84.347 44.837 4.205  1.827  -0.961 H6A A1H79 16 
A1H79 H6B H4  H 0 1 N N N N N N 30.304 84.437 45.979 3.208  2.367  0.411  H6B A1H79 17 
A1H79 H8B H5  H 0 1 N N N N N N 28.576 87.484 43.792 -0.282 1.221  -1.117 H8B A1H79 18 
A1H79 H8A H6  H 0 1 N N N N N N 29.199 86.550 42.389 -0.074 -0.540 -0.964 H8A A1H79 19 
A1H79 H1B H7  H 0 1 N N N N N N 28.294 84.553 46.016 0.905  -0.678 1.800  H1B A1H79 20 
A1H79 H1A H8  H 0 1 N N N N N N 29.066 86.172 46.106 2.619  -0.350 1.454  H1A A1H79 21 
A1H79 H2B H9  H 0 1 N N N N N N 27.102 87.278 45.824 1.752  -2.673 0.776  H2B A1H79 22 
A1H79 H2A H10 H 0 1 N N N N N N 26.444 85.762 46.527 0.817  -1.842 -0.491 H2A A1H79 23 
A1H79 H3  H11 H 0 1 N N N N N N 25.374 86.388 44.581 2.937  -2.466 -1.321 H3  A1H79 24 
A1H79 H7  H13 H 0 1 N N N N N N 31.320 82.355 45.961 4.927  0.858  1.099  H7  A1H79 25 
A1H79 H9B H14 H 0 1 N N N N N N 31.295 86.264 43.940 -0.895 -0.410 1.388  H9B A1H79 26 
A1H79 H9A H15 H 0 1 N N N N N N 30.628 87.733 44.728 -1.156 1.339  1.184  H9A A1H79 27 
A1H79 H13 H16 H 0 1 N N N N N N 33.492 87.875 42.472 -4.639 -0.123 0.864  H13 A1H79 28 
# 
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 
A1H79 O12 S10 DOUB N N 1  
A1H79 O13 S10 SING N N 2  
A1H79 S10 O11 DOUB N N 3  
A1H79 S10 C9  SING N N 4  
A1H79 C8  C9  SING N N 5  
A1H79 C8  N4  SING N N 6  
A1H79 C5  N4  SING N N 7  
A1H79 C5  C6  SING N N 8  
A1H79 N4  C1  SING N N 9  
A1H79 O3  C2  SING N N 10 
A1H79 C6  O7  SING N N 11 
A1H79 C1  C2  SING N N 12 
A1H79 C5  H5A SING N N 13 
A1H79 C5  H5B SING N N 14 
A1H79 C6  H6A SING N N 15 
A1H79 C6  H6B SING N N 16 
A1H79 C8  H8B SING N N 17 
A1H79 C8  H8A SING N N 18 
A1H79 C1  H1B SING N N 19 
A1H79 C1  H1A SING N N 20 
A1H79 C2  H2B SING N N 21 
A1H79 C2  H2A SING N N 22 
A1H79 O3  H3  SING N N 23 
A1H79 O7  H7  SING N N 24 
A1H79 C9  H9B SING N N 25 
A1H79 C9  H9A SING N N 26 
A1H79 O13 H13 SING N N 27 
# 
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 
A1H79 InChI            InChI                1.06  "InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)" 
A1H79 InChIKey         InChI                1.06  AJTVSSFTXWNIRG-UHFFFAOYSA-N                                                  
A1H79 SMILES_CANONICAL CACTVS               3.385 "OCCN(CCO)CC[S](O)(=O)=O"                                                    
A1H79 SMILES           CACTVS               3.385 "OCCN(CCO)CC[S](O)(=O)=O"                                                    
A1H79 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CO)N(CCO)CCS(=O)(=O)O"                                                    
A1H79 SMILES           "OpenEye OEToolkits" 2.0.7 "C(CO)N(CCO)CCS(=O)(=O)O"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H79 
_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        "2-[bis(2-hydroxyethyl)amino]ethanesulfonic 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 
A1H79 "Create component" 2024-04-12 PDBE 
A1H79 "Initial release"  2025-07-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H79 
_pdbx_chem_comp_synonyms.name         "2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
