data_PEG
# 
_chem_comp.id                                    PEG 
_chem_comp.name                                  "DI(HYDROXYETHYL)ETHER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        106.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PEG 
_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        1DP7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
PEG C1  C1  C 0 1 N N N N N N 41.441 37.075 46.961 -2.339 -0.042 -0.588 C1  PEG 1  
PEG O1  O1  O 0 1 N Y N N N N 41.169 36.262 45.821 -2.667 -0.784 0.588  O1  PEG 2  
PEG C2  C2  C 0 1 N N N N N N 42.671 36.527 47.673 -1.162 0.890  -0.292 C2  PEG 3  
PEG O2  O2  O 0 1 N N N N N N 42.583 35.973 49.017 0.000  0.112  0.000  O2  PEG 4  
PEG C3  C3  C 0 1 N N N N N N 43.768 35.450 49.688 1.162  0.890  0.292  C3  PEG 5  
PEG C4  C4  C 0 1 N N N N N N 43.382 34.037 50.091 2.339  -0.042 0.588  C4  PEG 6  
PEG O4  O4  O 0 1 N N N N N N 44.336 33.237 50.766 2.667  -0.784 -0.589 O4  PEG 7  
PEG H11 H11 H 0 1 N N N N N N 41.630 38.110 46.640 -2.065 -0.731 -1.388 H11 PEG 8  
PEG H12 H12 H 0 1 N N N N N N 40.579 37.054 47.644 -3.201 0.549  -0.897 H12 PEG 9  
PEG HO1 HO1 H 0 1 N Y N N N N 40.403 36.596 45.369 -3.406 -1.397 0.473  HO1 PEG 10 
PEG H21 H21 H 0 1 N N N N N N 43.071 35.727 47.032 -0.969 1.519  -1.161 H21 PEG 11 
PEG H22 H22 H 0 1 N N N N N N 43.395 37.353 47.724 -1.403 1.519  0.565  H22 PEG 12 
PEG H31 H31 H 0 1 N N N N N N 44.629 35.438 49.004 1.403  1.519  -0.564 H31 PEG 13 
PEG H32 H32 H 0 1 N N N N N N 44.012 36.054 50.574 0.969  1.518  1.162  H32 PEG 14 
PEG H41 H41 H 0 1 N N N N N N 42.503 34.116 50.748 3.201  0.548  0.898  H41 PEG 15 
PEG H42 H42 H 0 1 N N N N N N 43.104 33.502 49.171 2.065  -0.731 1.387  H42 PEG 16 
PEG HO4 HO4 H 0 1 N N N N N N 43.959 32.385 50.954 3.406  -1.397 -0.474 HO4 PEG 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 
PEG C1 O1  SING N N 1  
PEG C1 C2  SING N N 2  
PEG C1 H11 SING N N 3  
PEG C1 H12 SING N N 4  
PEG O1 HO1 SING N N 5  
PEG C2 O2  SING N N 6  
PEG C2 H21 SING N N 7  
PEG C2 H22 SING N N 8  
PEG O2 C3  SING N N 9  
PEG C3 C4  SING N N 10 
PEG C3 H31 SING N N 11 
PEG C3 H32 SING N N 12 
PEG C4 O4  SING N N 13 
PEG C4 H41 SING N N 14 
PEG C4 H42 SING N N 15 
PEG O4 HO4 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 
PEG SMILES           ACDLabs              12.01 OCCOCCO                                     
PEG InChI            InChI                1.03  InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 
PEG InChIKey         InChI                1.03  MTHSVFCYNBDYFN-UHFFFAOYSA-N                 
PEG SMILES_CANONICAL CACTVS               3.370 OCCOCCO                                     
PEG SMILES           CACTVS               3.370 OCCOCCO                                     
PEG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(COCCO)O"                                 
PEG SMILES           "OpenEye OEToolkits" 1.7.6 "C(COCCO)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 
PEG "SYSTEMATIC NAME" ACDLabs              12.01 "2,2'-oxydiethanol"            
PEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2-hydroxyethyloxy)ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PEG "Create component"         1999-07-08 RCSB 
PEG "Modify descriptor"        2011-06-04 RCSB 
PEG "Modify leaving atom flag" 2012-07-20 RCSB 
PEG "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            PEG 
_pdbx_chem_comp_pcm.modified_residue_id                TYR 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OH 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
