data_P2K
# 
_chem_comp.id                                    P2K 
_chem_comp.name                                  "POLYETHYLENE GLYCOL PEG2000" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H26 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        282.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P2K 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
P2K O7   O7   O 0 1 N N N 10.602 3.314 -16.031 -2.360  -4.472 -0.040 O7   P2K 1  
P2K C8   C8   C 0 1 N N N 10.615 4.630 -16.575 -3.613  -4.512 -0.712 C8   P2K 2  
P2K C9   C9   C 0 1 N N N 9.494  4.709 -17.601 -3.921  -3.135 -1.268 C9   P2K 3  
P2K O10  O10  O 0 1 N N N 8.356  5.201 -16.873 -3.997  -2.207 -0.193 O10  P2K 4  
P2K C11  C11  C 0 1 N N N 7.260  5.637 -17.662 -4.284  -0.895 -0.657 C11  P2K 5  
P2K C12  C12  C 0 1 N N N 7.115  7.133 -17.476 -4.376  0.041  0.533  C12  P2K 6  
P2K O13  O13  O 0 1 N N N 6.027  7.461 -16.619 -5.427  -0.393 1.386  O13  P2K 7  
P2K C14  C14  C 0 1 N N N 6.242  7.045 -15.296 -5.559  0.451  2.521  C14  P2K 8  
P2K C15  C15  C 0 1 N N N 5.207  7.648 -14.322 -6.708  -0.047 3.377  C15  P2K 9  
P2K O16  O16  O 0 1 N N N 5.158  6.743 -13.204 -7.909  0.001  2.617  O16  P2K 10 
P2K C17  C17  C 0 1 N N N 3.876  6.198 -12.870 -9.022  -0.456 3.372  C17  P2K 11 
P2K C18  C18  C 0 1 N N N 3.970  4.911 -12.065 -10.268 -0.381 2.512  C18  P2K 12 
P2K O19  O19  O 0 1 N N N 4.610  5.070 -10.802 -10.083 -1.187 1.355  O19  P2K 13 
P2K C20  C20  C 0 1 N N N 3.799  5.449 -9.686  -11.232 -1.172 0.520  C20  P2K 14 
P2K C21  C21  C 0 1 N N N 4.293  4.670 -8.484  -10.975 -2.046 -0.692 C21  P2K 15 
P2K O22  O22  O 0 1 N N N 4.151  3.279 -8.750  -9.866  -1.524 -1.414 O22  P2K 16 
P2K C23  C23  C 0 1 N N N 4.676  2.476 -7.701  -9.565  -2.319 -2.553 C23  P2K 17 
P2K C24  C24  C 0 1 N N N 5.310  1.228 -8.312  -8.379  -1.715 -3.279 C24  P2K 18 
P2K O25  O25  O 0 1 N N N 4.381  0.286 -8.855  -8.715  -0.400 -3.703 O25  P2K 19 
P2K HO7  HO7  H 0 1 N N N 10.599 2.679 -16.737 -1.766  -5.070 -0.522 HO7  P2K 20 
P2K H81  1H8  H 0 1 N N N 11.584 4.832 -17.055 -3.547  -5.255 -1.513 H81  P2K 21 
P2K H82  2H8  H 0 1 N N N 10.468 5.378 -15.782 -4.378  -4.814 0.009  H82  P2K 22 
P2K H91  1H9  H 0 1 N N N 9.286  3.720 -18.034 -4.881  -3.127 -1.793 H91  P2K 23 
P2K H92  2H9  H 0 1 N N N 9.756  5.363 -18.446 -3.127  -2.810 -1.946 H92  P2K 24 
P2K H111 1H11 H 0 0 N N N 6.340  5.128 -17.340 -3.483  -0.591 -1.337 H111 P2K 25 
P2K H112 2H11 H 0 0 N N N 7.435  5.400 -18.722 -5.235  -0.923 -1.196 H112 P2K 26 
P2K H121 1H12 H 0 0 N N N 8.042  7.523 -17.032 -4.597  1.065  0.213  H121 P2K 27 
P2K H122 2H12 H 0 0 N N N 6.920  7.582 -18.461 -3.443  0.027  1.104  H122 P2K 28 
P2K H141 1H14 H 0 0 N N N 6.164  5.948 -15.256 -4.616  0.428  3.074  H141 P2K 29 
P2K H142 2H14 H 0 0 N N N 7.240  7.391 -14.989 -5.757  1.468  2.171  H142 P2K 30 
P2K H151 1H15 H 0 0 N N N 5.514  8.653 -13.998 -6.840  0.580  4.264  H151 P2K 31 
P2K H152 2H15 H 0 0 N N N 4.221  7.762 -14.796 -6.536  -1.084 3.682  H152 P2K 32 
P2K H171 1H17 H 0 0 N N N 3.330  6.941 -12.271 -8.821  -1.485 3.687  H171 P2K 33 
P2K H172 2H17 H 0 0 N N N 3.360  5.962 -13.813 -9.125  0.185  4.253  H172 P2K 34 
P2K H181 1H18 H 0 0 N N N 2.948  4.545 -11.886 -10.460 0.645  2.185  H181 P2K 35 
P2K H182 2H18 H 0 0 N N N 4.580  4.207 -12.650 -11.135 -0.762 3.060  H182 P2K 36 
P2K H201 1H20 H 0 0 N N N 3.889  6.530 -9.501  -12.081 -1.544 1.102  H201 P2K 37 
P2K H202 2H20 H 0 0 N N N 2.740  5.228 -9.883  -11.420 -0.139 0.214  H202 P2K 38 
P2K H211 1H21 H 0 0 N N N 5.351  4.906 -8.298  -11.841 -2.059 -1.361 H211 P2K 39 
P2K H212 2H21 H 0 0 N N N 3.705  4.942 -7.595  -10.733 -3.067 -0.383 H212 P2K 40 
P2K H231 1H23 H 0 0 N N N 5.435  3.043 -7.143  -9.342  -3.335 -2.210 H231 P2K 41 
P2K H232 2H23 H 0 0 N N N 3.870  2.187 -7.010  -10.445 -2.334 -3.203 H232 P2K 42 
P2K H241 1H24 H 0 0 N N N 5.878  0.719 -7.519  -8.117  -2.302 -4.164 H241 P2K 43 
P2K H242 2H24 H 0 0 N N N 5.931  1.573 -9.152  -7.515  -1.649 -2.611 H242 P2K 44 
P2K HO25 HO25 H 0 0 N N N 4.175  0.524 -9.751  -8.537  0.190  -2.953 HO25 P2K 45 
# 
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 
P2K O7  C8   SING N N 1  
P2K O7  HO7  SING N N 2  
P2K C8  C9   SING N N 3  
P2K C8  H81  SING N N 4  
P2K C8  H82  SING N N 5  
P2K C9  O10  SING N N 6  
P2K C9  H91  SING N N 7  
P2K C9  H92  SING N N 8  
P2K O10 C11  SING N N 9  
P2K C11 C12  SING N N 10 
P2K C11 H111 SING N N 11 
P2K C11 H112 SING N N 12 
P2K C12 O13  SING N N 13 
P2K C12 H121 SING N N 14 
P2K C12 H122 SING N N 15 
P2K O13 C14  SING N N 16 
P2K C14 C15  SING N N 17 
P2K C14 H141 SING N N 18 
P2K C14 H142 SING N N 19 
P2K C15 O16  SING N N 20 
P2K C15 H151 SING N N 21 
P2K C15 H152 SING N N 22 
P2K O16 C17  SING N N 23 
P2K C17 C18  SING N N 24 
P2K C17 H171 SING N N 25 
P2K C17 H172 SING N N 26 
P2K C18 O19  SING N N 27 
P2K C18 H181 SING N N 28 
P2K C18 H182 SING N N 29 
P2K O19 C20  SING N N 30 
P2K C20 C21  SING N N 31 
P2K C20 H201 SING N N 32 
P2K C20 H202 SING N N 33 
P2K C21 O22  SING N N 34 
P2K C21 H211 SING N N 35 
P2K C21 H212 SING N N 36 
P2K O22 C23  SING N N 37 
P2K C23 C24  SING N N 38 
P2K C23 H231 SING N N 39 
P2K C23 H232 SING N N 40 
P2K C24 O25  SING N N 41 
P2K C24 H241 SING N N 42 
P2K C24 H242 SING N N 43 
P2K O25 HO25 SING N N 44 
# 
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 
P2K SMILES           ACDLabs              10.04 O(CCO)CCOCCOCCOCCOCCO                                                            
P2K InChI            InChI                1.02b InChI=1/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2 
P2K InChIKey         InChI                1.02b IIRDTKBZINWQAW-UHFFFAOYAJ                                                        
P2K SMILES_CANONICAL CACTVS               3.341 OCCOCCOCCOCCOCCOCCO                                                              
P2K SMILES           CACTVS               3.341 OCCOCCOCCOCCOCCOCCO                                                              
P2K SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCO)O                                                            
P2K SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCO)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 
P2K "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15-pentaoxaheptadecane-1,17-diol                          
P2K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
