data_P4C
# 
_chem_comp.id                                    P4C 
_chem_comp.name                                  "O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H28 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "POLYETHYLENE 400" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        324.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P4C 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8CHO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
P4C O1   O1   O 0 1 N N N 16.338 77.208 9.051  0.206  -0.656 8.960  O1   P4C 1  
P4C C2   C2   C 0 1 N N N 15.975 77.372 7.680  -1.028 -0.738 8.246  C2   P4C 2  
P4C C3   C3   C 0 1 N N N 16.779 77.393 6.480  -1.163 0.471  7.319  C3   P4C 3  
P4C O4   O4   O 0 1 N N N 16.144 78.161 5.282  -0.076 0.484  6.392  O4   P4C 4  
P4C C5   C5   C 0 1 N N N 15.907 77.340 4.133  -0.258 1.631  5.559  C5   P4C 5  
P4C C6   C6   C 0 1 N N N 15.101 78.117 3.259  0.878  1.704  4.537  C6   P4C 6  
P4C O7   O7   O 0 1 N N N 15.463 78.086 1.775  0.871  0.524  3.731  O7   P4C 7  
P4C C8   C8   C 0 1 N N N 15.435 76.759 1.234  1.949  0.653  2.802  C8   P4C 8  
P4C C9   C9   C 0 1 N N N 15.582 76.803 -0.223 1.999  -0.584 1.904  C9   P4C 9  
P4C O10  O10  O 0 1 N N N 14.461 76.008 -1.048 0.767  -0.704 1.190  O10  P4C 10 
P4C C11  C11  C 0 1 N N N 13.262 76.733 -1.382 0.874  -1.872 0.374  C11  P4C 11 
P4C C12  C12  C 0 1 N N N 12.363 75.879 -2.111 -0.418 -2.059 -0.421 C12  P4C 12 
P4C O13  O13  O 0 1 N N N 11.189 75.232 -1.301 -0.637 -0.916 -1.250 O13  P4C 13 
P4C C14  C14  C 0 1 N N N 9.865  75.454 -1.820 -1.853 -1.150 -1.964 C14  P4C 14 
P4C C15  C15  C 0 1 N N N 9.066  76.089 -0.828 -2.147 0.041  -2.876 C15  P4C 15 
P4C O16  O16  O 0 1 N N N 9.835  76.321 0.505  -1.074 0.206  -3.805 O16  P4C 16 
P4C C17  C17  C 0 1 N N N 10.371 77.636 0.685  -1.406 1.330  -4.624 C17  P4C 17 
P4C C18  C18  C 0 1 N N N 9.738  78.241 1.816  -0.291 1.562  -5.646 C18  P4C 18 
P4C O19  O19  O 0 1 N N N 8.163  78.172 1.743  -0.147 0.401  -6.466 O19  P4C 19 
P4C C20  C20  C 0 1 N N N 7.536  77.265 2.700  0.901  0.679  -7.395 C20  P4C 20 
P4C C21  C21  C 0 1 N N N 7.420  77.745 4.083  1.105  -0.512 -8.295 C21  P4C 21 
P4C O22  O22  O 0 1 N N N 6.702  77.535 4.576  0.963  -0.399 -9.488 O22  P4C 22 
P4C HO1  HO1  H 0 1 N N N 15.809 77.194 9.840  0.251  -1.435 9.531  HO1  P4C 23 
P4C H21A 1H2  H 0 0 N N N 15.209 76.583 7.493  -1.044 -1.653 7.654  H21A P4C 24 
P4C H22  2H2  H 0 1 N N N 15.399 78.326 7.651  -1.857 -0.748 8.954  H22  P4C 25 
P4C H31  1H3  H 0 1 N N N 17.794 77.795 6.702  -2.105 0.407  6.774  H31  P4C 26 
P4C H32  2H3  H 0 1 N N N 17.045 76.354 6.175  -1.147 1.386  7.911  H32  P4C 27 
P4C H51  1H5  H 0 1 N N N 16.840 76.959 3.657  -1.212 1.553  5.036  H51  P4C 28 
P4C H52  2H5  H 0 1 N N N 15.466 76.345 4.379  -0.253 2.531  6.173  H52  P4C 29 
P4C H61  1H6  H 0 1 N N N 14.030 77.832 3.387  0.739  2.579  3.902  H61  P4C 30 
P4C H62  2H6  H 0 1 N N N 15.077 79.173 3.614  1.831  1.782  5.060  H62  P4C 31 
P4C H81  1H8  H 0 1 N N N 16.197 76.099 1.709  1.797  1.541  2.189  H81  P4C 32 
P4C H82  2H8  H 0 1 N N N 14.519 76.202 1.543  2.889  0.744  3.347  H82  P4C 33 
P4C H91  1H9  H 0 1 N N N 15.635 77.861 -0.570 2.821  -0.486 1.196  H91  P4C 34 
P4C H92  2H9  H 0 1 N N N 16.597 76.448 -0.516 2.151  -1.472 2.517  H92  P4C 35 
P4C H111 1H11 H 0 0 N N N 12.778 77.180 -0.482 1.711  -1.758 -0.314 H111 P4C 36 
P4C H112 2H11 H 0 0 N N N 13.482 77.676 -1.932 1.041  -2.744 1.007  H112 P4C 37 
P4C H121 1H12 H 0 0 N N N 11.951 76.432 -2.987 -0.336 -2.950 -1.044 H121 P4C 38 
P4C H122 2H12 H 0 0 N N N 12.944 75.080 -2.627 -1.255 -2.173 0.267  H122 P4C 39 
P4C H141 1H14 H 0 0 N N N 9.878  76.023 -2.778 -1.752 -2.053 -2.567 H141 P4C 40 
P4C H142 2H14 H 0 0 N N N 9.398  74.515 -2.199 -2.671 -1.276 -1.255 H142 P4C 41 
P4C H151 1H15 H 0 0 N N N 8.634  77.042 -1.212 -3.074 -0.136 -3.420 H151 P4C 42 
P4C H152 2H15 H 0 0 N N N 8.122  75.522 -0.651 -2.247 0.944  -2.273 H152 P4C 43 
P4C H171 1H17 H 0 0 N N N 11.482 77.634 0.769  -2.343 1.134  -5.146 H171 P4C 44 
P4C H172 2H17 H 0 0 N N N 10.286 78.260 -0.235 -1.516 2.215  -3.998 H172 P4C 45 
P4C H181 1H18 H 0 0 N N N 10.113 77.799 2.768  -0.545 2.419  -6.271 H181 P4C 46 
P4C H182 2H18 H 0 0 N N N 10.086 79.291 1.954  0.645  1.757  -5.124 H182 P4C 47 
P4C H201 1H20 H 0 0 N N N 6.531  76.960 2.324  0.633  1.547  -7.998 H201 P4C 48 
P4C H202 2H20 H 0 0 N N N 8.065  76.283 2.687  1.823  0.885  -6.851 H202 P4C 49 
P4C H21  H21  H 0 1 N N N 7.940  78.341 4.851  1.378  -1.468 -7.871 H21  P4C 50 
# 
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 
P4C O1  C2   SING N N 1  
P4C O1  HO1  SING N N 2  
P4C C2  C3   SING N N 3  
P4C C2  H21A SING N N 4  
P4C C2  H22  SING N N 5  
P4C C3  O4   SING N N 6  
P4C C3  H31  SING N N 7  
P4C C3  H32  SING N N 8  
P4C O4  C5   SING N N 9  
P4C C5  C6   SING N N 10 
P4C C5  H51  SING N N 11 
P4C C5  H52  SING N N 12 
P4C C6  O7   SING N N 13 
P4C C6  H61  SING N N 14 
P4C C6  H62  SING N N 15 
P4C O7  C8   SING N N 16 
P4C C8  C9   SING N N 17 
P4C C8  H81  SING N N 18 
P4C C8  H82  SING N N 19 
P4C C9  O10  SING N N 20 
P4C C9  H91  SING N N 21 
P4C C9  H92  SING N N 22 
P4C O10 C11  SING N N 23 
P4C C11 C12  SING N N 24 
P4C C11 H111 SING N N 25 
P4C C11 H112 SING N N 26 
P4C C12 O13  SING N N 27 
P4C C12 H121 SING N N 28 
P4C C12 H122 SING N N 29 
P4C O13 C14  SING N N 30 
P4C C14 C15  SING N N 31 
P4C C14 H141 SING N N 32 
P4C C14 H142 SING N N 33 
P4C C15 O16  SING N N 34 
P4C C15 H151 SING N N 35 
P4C C15 H152 SING N N 36 
P4C O16 C17  SING N N 37 
P4C C17 C18  SING N N 38 
P4C C17 H171 SING N N 39 
P4C C17 H172 SING N N 40 
P4C C18 O19  SING N N 41 
P4C C18 H181 SING N N 42 
P4C C18 H182 SING N N 43 
P4C O19 C20  SING N N 44 
P4C C20 C21  SING N N 45 
P4C C20 H201 SING N N 46 
P4C C20 H202 SING N N 47 
P4C C21 O22  DOUB N N 48 
P4C C21 H21  SING N N 49 
# 
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 
P4C SMILES           ACDLabs              10.04 O=CCOCCOCCOCCOCCOCCOCCO                                                                  
P4C InChI            InChI                1.02b InChI=1/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2 
P4C InChIKey         InChI                1.02b CTLLATPOKUEFSQ-UHFFFAOYAD                                                                
P4C SMILES_CANONICAL CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCC=O                                                                  
P4C SMILES           CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCC=O                                                                  
P4C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCC=O)O                                                                
P4C SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCC=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 
P4C "SYSTEMATIC NAME" ACDLabs              10.04 20-hydroxy-3,6,9,12,15,18-hexaoxaicosan-1-al                                 
P4C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanal 
# 
