data_A1EML
# 
_chem_comp.id                                    A1EML 
_chem_comp.name                                  "3-[2-[2-[2-(3-hydroxy-3-oxopropyloxy)ethoxy]ethoxy]ethoxy]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Bis-PEG4-acid 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-28 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        294.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EML 
_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        9J7G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EML C34  C24 C 0 1 N N N N N N 32.911 -2.734 19.832 6.655  1.563  0.549  C34  A1EML 1  
A1EML C35  C25 C 0 1 N N N N N N 33.109 -2.760 18.273 5.724  0.386  0.414  C35  A1EML 2  
A1EML C37  C26 C 0 1 N N N N N N 31.952 -2.136 17.427 4.733  0.647  -0.722 C37  A1EML 3  
A1EML C39  C27 C 0 1 N N N N N N 31.829 -0.441 15.633 2.880  -0.327 -1.889 C39  A1EML 4  
A1EML C40  C28 C 0 1 N N N N N N 32.098 1.115  15.566 1.994  -1.574 -1.934 C40  A1EML 5  
A1EML C42  C29 C 0 1 N N N N N N 30.942 3.185  15.085 0.376  -2.803 -0.662 C42  A1EML 6  
A1EML C43  C30 C 0 1 N N N N N N 31.028 4.386  16.061 -0.376 -2.801 0.670  C43  A1EML 7  
A1EML C45  C31 C 0 1 N N N N N N 28.924 3.712  16.968 -1.994 -1.568 1.938  C45  A1EML 8  
A1EML C46  C32 C 0 1 N N N N N N 27.725 3.257  16.078 -2.879 -0.321 1.889  C46  A1EML 9  
A1EML C48  C33 C 0 1 N N N N N N 27.247 1.592  14.384 -4.733 0.649  0.719  C48  A1EML 10 
A1EML C49  C34 C 0 1 N N N N N N 27.715 2.622  13.305 -5.724 0.385  -0.416 C49  A1EML 11 
A1EML C50  C35 C 0 1 N N N N N N 26.730 3.738  12.875 -6.655 1.562  -0.554 C50  A1EML 12 
A1EML O36  O6  O 0 1 N N N N N N 33.813 -3.103 20.504 6.538  2.513  -0.188 O36  A1EML 13 
A1EML O38  O7  O 0 1 N N N N N N 32.517 -1.003 16.757 3.850  -0.470 -0.850 O38  A1EML 14 
A1EML O41  O8  O 0 1 N N N N N N 30.919 1.911  15.738 1.241  -1.667 -0.723 O41  A1EML 15 
A1EML O44  O9  O 0 1 N N N N N N 29.694 4.742  16.362 -1.240 -1.665 0.727  O44  A1EML 16 
A1EML O47  O10 O 0 1 N N N N N N 27.905 1.898  15.626 -3.850 -0.467 0.851  O47  A1EML 17 
A1EML O61  O13 O 0 1 N N N N N N 25.554 3.537  12.959 -6.537 2.514  0.180  O61  A1EML 18 
A1EML H351 H18 H 0 0 N N N N N N 34.032 -2.208 18.041 6.302  -0.511 0.193  H351 A1EML 19 
A1EML H352 H19 H 0 0 N N N N N N 33.223 -3.810 17.965 5.178  0.245  1.347  H352 A1EML 20 
A1EML H371 H20 H 0 0 N N N N N N 31.578 -2.866 16.694 4.155  1.544  -0.501 H371 A1EML 21 
A1EML H372 H21 H 0 0 N N N N N N 31.127 -1.820 18.083 5.279  0.787  -1.655 H372 A1EML 22 
A1EML H391 H22 H 0 0 N N N N N N 32.191 -0.915 14.709 3.387  -0.207 -2.846 H391 A1EML 23 
A1EML H392 H23 H 0 0 N N N N N N 30.749 -0.621 15.738 2.263  0.550  -1.692 H392 A1EML 24 
A1EML H402 H24 H 0 0 N N N N N N 32.814 1.378  16.359 1.312  -1.505 -2.781 H402 A1EML 25 
A1EML H401 H25 H 0 0 N N N N N N 32.536 1.350  14.584 2.619  -2.460 -2.042 H401 A1EML 26 
A1EML H421 H26 H 0 0 N N N N N N 31.816 3.217  14.418 0.968  -3.715 -0.744 H421 A1EML 27 
A1EML H422 H27 H 0 0 N N N N N N 30.022 3.287  14.490 -0.339 -2.760 -1.484 H422 A1EML 28 
A1EML H432 H28 H 0 0 N N N N N N 31.562 4.095  16.978 -0.968 -3.713 0.754  H432 A1EML 29 
A1EML H431 H29 H 0 0 N N N N N N 31.550 5.229  15.584 0.339  -2.755 1.491  H431 A1EML 30 
A1EML H452 H30 H 0 0 N N N N N N 29.576 2.845  17.150 -1.312 -1.496 2.785  H452 A1EML 31 
A1EML H451 H31 H 0 0 N N N N N N 28.531 4.083  17.926 -2.619 -2.454 2.049  H451 A1EML 32 
A1EML H461 H32 H 0 0 N N N N N N 26.797 3.321  16.664 -3.386 -0.198 2.846  H461 A1EML 33 
A1EML H462 H33 H 0 0 N N N N N N 27.653 3.921  15.204 -2.262 0.555  1.690  H462 A1EML 34 
A1EML H482 H34 H 0 0 N N N N N N 27.513 0.574  14.064 -4.154 1.546  0.496  H482 A1EML 35 
A1EML H481 H35 H 0 0 N N N N N N 26.157 1.662  14.515 -5.278 0.792  1.652  H481 A1EML 36 
A1EML H492 H36 H 0 0 N N N N N N 28.616 3.117  13.697 -5.178 0.242  -1.349 H492 A1EML 37 
A1EML H491 H37 H 0 0 N N N N N N 27.974 2.051  12.401 -6.302 -0.511 -0.192 H491 A1EML 38 
A1EML OXT  OXT O 0 1 N Y N N N N 31.646 -2.269 20.506 7.611  1.559  1.492  OXT  A1EML 39 
A1EML HXT  HXT H 0 1 N Y N N N N 31.745 -2.338 21.448 8.184  2.336  1.540  HXT  A1EML 40 
A1EML O1   O1  O 0 1 N Y N N N N 27.147 5.023  12.380 -7.614 1.552  -1.493 O1   A1EML 41 
A1EML H1   H1  H 0 1 N Y N N N N 26.382 5.550  12.182 -8.187 2.330  -1.543 H1   A1EML 42 
# 
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 
A1EML C34 C35  SING N N 1  
A1EML C34 O36  DOUB N N 2  
A1EML C35 C37  SING N N 3  
A1EML C37 O38  SING N N 4  
A1EML O38 C39  SING N N 5  
A1EML C39 C40  SING N N 6  
A1EML C40 O41  SING N N 7  
A1EML O41 C42  SING N N 8  
A1EML C42 C43  SING N N 9  
A1EML C43 O44  SING N N 10 
A1EML O44 C45  SING N N 11 
A1EML C45 C46  SING N N 12 
A1EML C46 O47  SING N N 13 
A1EML O47 C48  SING N N 14 
A1EML C48 C49  SING N N 15 
A1EML C49 C50  SING N N 16 
A1EML C50 O61  DOUB N N 17 
A1EML C35 H351 SING N N 18 
A1EML C35 H352 SING N N 19 
A1EML C37 H371 SING N N 20 
A1EML C37 H372 SING N N 21 
A1EML C39 H391 SING N N 22 
A1EML C39 H392 SING N N 23 
A1EML C40 H402 SING N N 24 
A1EML C40 H401 SING N N 25 
A1EML C42 H421 SING N N 26 
A1EML C42 H422 SING N N 27 
A1EML C43 H432 SING N N 28 
A1EML C43 H431 SING N N 29 
A1EML C45 H452 SING N N 30 
A1EML C45 H451 SING N N 31 
A1EML C46 H461 SING N N 32 
A1EML C46 H462 SING N N 33 
A1EML C48 H482 SING N N 34 
A1EML C48 H481 SING N N 35 
A1EML C49 H492 SING N N 36 
A1EML C49 H491 SING N N 37 
A1EML C34 OXT  SING N N 38 
A1EML OXT HXT  SING N N 39 
A1EML C50 O1   SING N N 40 
A1EML O1  H1   SING N N 41 
# 
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 
A1EML InChI            InChI                1.06  "InChI=1S/C12H22O8/c13-11(14)1-3-17-5-7-19-9-10-20-8-6-18-4-2-12(15)16/h1-10H2,(H,13,14)(H,15,16)" 
A1EML InChIKey         InChI                1.06  LGEVPLDBBPWJIC-UHFFFAOYSA-N                                                                        
A1EML SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCOCCOCCOCCOCCC(O)=O"                                                                       
A1EML SMILES           CACTVS               3.385 "OC(=O)CCOCCOCCOCCOCCC(O)=O"                                                                       
A1EML SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(COCCOCCOCCOCCC(=O)O)C(=O)O"                                                                     
A1EML SMILES           "OpenEye OEToolkits" 2.0.7 "C(COCCOCCOCCOCCC(=O)O)C(=O)O"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1EML 
_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        "3-[2-[2-[2-(3-hydroxy-3-oxopropyloxy)ethoxy]ethoxy]ethoxy]propanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EML 
_pdbx_chem_comp_synonyms.name         Bis-PEG4-acid 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EML "Create component" 2025-02-28 PDBC 
A1EML "Initial release"  2025-06-25 RCSB 
# 
