data_A1EMH
# 
_chem_comp.id                                    A1EMH 
_chem_comp.name                                  "3-[2-[2-(3-hydroxy-3-oxopropyloxy)ethoxy]ethoxy]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Bis-PEG3-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                        250.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EMH 
_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        9J71 
_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 
A1EMH C34  C24 C 0 1 N N N N N N 26.309 3.999  12.318 5.398  -1.595 -0.207 C34  A1EMH 1  
A1EMH C35  C25 C 0 1 N N N N N N 25.040 3.364  12.867 4.327  -0.640 -0.669 C35  A1EMH 2  
A1EMH C37  C26 C 0 1 N N N N N N 24.876 1.876  12.522 3.744  0.096  0.539  C37  A1EMH 3  
A1EMH C39  C27 C 0 1 N N N N N N 26.534 0.360  13.455 2.116  1.743  1.157  C39  A1EMH 4  
A1EMH C40  C28 C 0 1 N N N N N N 27.065 0.287  14.872 1.051  2.675  0.575  C40  A1EMH 5  
A1EMH C42  C29 C 0 1 N N N N N N 28.066 2.366  15.445 -1.051 2.675  -0.575 C42  A1EMH 6  
A1EMH C43  C30 C 0 1 N N N N N N 29.377 3.172  15.124 -2.116 1.742  -1.157 C43  A1EMH 7  
A1EMH C45  C31 C 0 1 N N N N N N 30.811 1.944  16.606 -3.744 0.095  -0.539 C45  A1EMH 8  
A1EMH C46  C32 C 0 1 N N N N N N 29.917 1.012  17.487 -4.327 -0.641 0.669  C46  A1EMH 9  
A1EMH C47  C33 C 0 1 N N N N N N 29.203 1.725  18.671 -5.397 -1.596 0.207  C47  A1EMH 10 
A1EMH O36  O6  O 0 1 N N N N N N 26.582 3.963  11.154 5.666  -1.678 0.968  O36  A1EMH 11 
A1EMH O38  O7  O 0 1 N N N N N N 25.295 1.056  13.622 2.729  1.001  0.101  O38  A1EMH 12 
A1EMH O41  O8  O 0 1 N N N N N N 28.285 1.046  14.917 0.000  1.896  -0.000 O41  A1EMH 13 
A1EMH O44  O9  O 0 1 N N N N N N 30.151 3.189  16.329 -2.729 1.001  -0.101 O44  A1EMH 14 
A1EMH O58  O12 O 0 1 N N N N N N 29.047 2.899  18.643 -5.666 -1.679 -0.968 O58  A1EMH 15 
A1EMH H352 H18 H 0 0 N N N N N N 25.051 3.464  13.962 4.760  0.083  -1.361 H352 A1EMH 16 
A1EMH H351 H19 H 0 0 N N N N N N 24.177 3.910  12.457 3.537  -1.196 -1.172 H351 A1EMH 17 
A1EMH H372 H20 H 0 0 N N N N N N 23.819 1.670  12.299 3.312  -0.627 1.231  H372 A1EMH 18 
A1EMH H371 H21 H 0 0 N N N N N N 25.489 1.639  11.640 4.535  0.652  1.042  H371 A1EMH 19 
A1EMH H392 H22 H 0 0 N N N N N N 26.372 -0.645 13.039 2.873  2.334  1.673  H392 A1EMH 20 
A1EMH H391 H23 H 0 0 N N N N N N 27.220 0.920  12.802 1.650  1.054  1.862  H391 A1EMH 21 
A1EMH H402 H24 H 0 0 N N N N N N 26.331 0.715  15.571 0.646  3.304  1.367  H402 A1EMH 22 
A1EMH H401 H25 H 0 0 N N N N N N 27.264 -0.760 15.145 1.500  3.304  -0.194 H401 A1EMH 23 
A1EMH H422 H26 H 0 0 N N N N N N 27.198 2.835  14.959 -0.646 3.303  -1.368 H422 A1EMH 24 
A1EMH H421 H27 H 0 0 N N N N N N 27.898 2.322  16.531 -1.500 3.303  0.194  H421 A1EMH 25 
A1EMH H431 H28 H 0 0 N N N N N N 29.939 2.677  14.318 -2.873 2.333  -1.673 H431 A1EMH 26 
A1EMH H432 H29 H 0 0 N N N N N N 29.126 4.199  14.819 -1.650 1.054  -1.862 H432 A1EMH 27 
A1EMH H452 H30 H 0 0 N N N N N N 31.031 1.436  15.656 -3.311 -0.628 -1.231 H452 A1EMH 28 
A1EMH H451 H31 H 0 0 N N N N N N 31.751 2.148  17.139 -4.534 0.651  -1.042 H451 A1EMH 29 
A1EMH H461 H32 H 0 0 N N N N N N 29.147 0.566  16.841 -3.536 -1.197 1.172  H461 A1EMH 30 
A1EMH H462 H33 H 0 0 N N N N N N 30.555 0.217  17.900 -4.759 0.082  1.361  H462 A1EMH 31 
A1EMH OXT  OXT O 0 1 N Y N N N N 27.192 4.661  13.294 6.049  -2.357 -1.100 OXT  A1EMH 32 
A1EMH HXT  HXT H 0 1 N Y N N N N 27.950 5.018  12.845 6.727  -2.954 -0.756 HXT  A1EMH 33 
A1EMH O1   O1  O 0 1 N Y N N N N 28.719 0.900  19.792 -6.052 -2.353 1.101  O1   A1EMH 34 
A1EMH H1   H1  H 0 1 N Y N N N N 28.292 1.456  20.434 -6.730 -2.951 0.757  H1   A1EMH 35 
# 
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 
A1EMH C34 C35  SING N N 1  
A1EMH C34 O36  DOUB N N 2  
A1EMH C35 C37  SING N N 3  
A1EMH C37 O38  SING N N 4  
A1EMH O38 C39  SING N N 5  
A1EMH C39 C40  SING N N 6  
A1EMH C40 O41  SING N N 7  
A1EMH O41 C42  SING N N 8  
A1EMH C42 C43  SING N N 9  
A1EMH C43 O44  SING N N 10 
A1EMH O44 C45  SING N N 11 
A1EMH C45 C46  SING N N 12 
A1EMH C47 O58  DOUB N N 13 
A1EMH C46 C47  SING N N 14 
A1EMH C35 H352 SING N N 15 
A1EMH C35 H351 SING N N 16 
A1EMH C37 H372 SING N N 17 
A1EMH C37 H371 SING N N 18 
A1EMH C39 H392 SING N N 19 
A1EMH C39 H391 SING N N 20 
A1EMH C40 H402 SING N N 21 
A1EMH C40 H401 SING N N 22 
A1EMH C42 H422 SING N N 23 
A1EMH C42 H421 SING N N 24 
A1EMH C43 H431 SING N N 25 
A1EMH C43 H432 SING N N 26 
A1EMH C45 H452 SING N N 27 
A1EMH C45 H451 SING N N 28 
A1EMH C46 H461 SING N N 29 
A1EMH C46 H462 SING N N 30 
A1EMH C34 OXT  SING N N 31 
A1EMH OXT HXT  SING N N 32 
A1EMH C47 O1   SING N N 33 
A1EMH O1  H1   SING N N 34 
# 
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 
A1EMH InChI            InChI                1.06  "InChI=1S/C10H18O7/c11-9(12)1-3-15-5-7-17-8-6-16-4-2-10(13)14/h1-8H2,(H,11,12)(H,13,14)" 
A1EMH InChIKey         InChI                1.06  WFLUHYUKINZPNZ-UHFFFAOYSA-N                                                              
A1EMH SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCOCCOCCOCCC(O)=O"                                                                
A1EMH SMILES           CACTVS               3.385 "OC(=O)CCOCCOCCOCCC(O)=O"                                                                
A1EMH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(COCCOCCOCCC(=O)O)C(=O)O"                                                              
A1EMH SMILES           "OpenEye OEToolkits" 2.0.7 "C(COCCOCCOCCC(=O)O)C(=O)O"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EMH 
_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-(3-hydroxy-3-oxopropyloxy)ethoxy]ethoxy]propanoic 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 
A1EMH "Create component" 2025-02-28 PDBC 
A1EMH "Initial release"  2025-06-25 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EMH 
_pdbx_chem_comp_synonyms.name         Bis-PEG3-acid 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
