data_P15
# 
_chem_comp.id                                    P15 
_chem_comp.name                                  2,5,8,11,14,17-HEXAOXANONADECAN-19-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H28 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        296.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P15 
_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        2H7J 
_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 
P15 C13  C13  C 0 1 N N N 27.995 34.549 13.627 -8.572 1.218  -0.450 C13  P15 1  
P15 O6   O6   O 0 1 N N N 27.205 33.372 13.450 -7.646 0.211  -0.035 O6   P15 2  
P15 C12  C12  C 0 1 N N N 26.815 33.162 12.090 -6.827 0.796  0.979  C12  P15 3  
P15 C11  C11  C 0 1 N N N 26.508 31.686 11.857 -5.809 -0.234 1.470  C11  P15 4  
P15 O5   O5   O 0 1 N N N 25.485 31.262 12.758 -4.914 -0.564 0.406  O5   P15 5  
P15 C10  C10  C 0 1 N N N 25.348 29.843 12.833 -3.993 -1.525 0.924  C10  P15 6  
P15 C9   C9   C 0 1 N N N 24.558 29.472 14.083 -3.001 -1.924 -0.171 C9   P15 7  
P15 O4   O4   O 0 1 N N N 25.399 28.726 14.966 -2.206 -0.791 -0.528 O4   P15 8  
P15 C8   C8   C 0 1 N N N 25.348 29.197 16.307 -1.305 -1.225 -1.549 C8   P15 9  
P15 C7   C7   C 0 1 N N N 26.343 28.456 17.185 -0.419 -0.054 -1.978 C7   P15 10 
P15 O3   O3   O 0 1 N N N 27.021 29.422 17.989 0.411  0.342  -0.885 O3   P15 11 
P15 C6   C6   C 0 1 N N N 28.417 29.197 18.170 1.210  1.433  -1.346 C6   P15 12 
P15 C5   C5   C 0 1 N N N 29.071 30.517 18.541 2.127  1.907  -0.217 C5   P15 13 
P15 O2   O2   O 0 1 N N N 29.761 31.015 17.398 3.055  0.871  0.110  O2   P15 14 
P15 C4   C4   C 0 1 N N N 30.037 32.412 17.459 3.879  1.372  1.164  C4   P15 15 
P15 C3   C3   C 0 1 N N N 30.357 32.910 16.056 4.901  0.305  1.564  C3   P15 16 
P15 O1   O1   O 0 1 N N N 31.428 32.140 15.504 5.790  0.064  0.471  O1   P15 17 
P15 C2   C2   C 0 1 N N N 31.022 31.153 14.552 6.715  -0.935 0.904  C2   P15 18 
P15 C1   C1   C 0 1 N N N 30.639 31.781 13.214 7.700  -1.241 -0.225 C1   P15 19 
P15 OXT  OXT  O 0 1 N N N 31.299 33.042 13.039 8.493  -0.083 -0.492 OXT  P15 20 
P15 H131 1H13 H 0 0 N N N 27.449 35.419 13.234 -8.024 2.075  -0.842 H131 P15 21 
P15 H132 2H13 H 0 0 N N N 28.946 34.437 13.086 -9.221 0.815  -1.228 H132 P15 22 
P15 H133 3H13 H 0 0 N N N 28.198 34.697 14.698 -9.175 1.530  0.402  H133 P15 23 
P15 H121 1H12 H 0 0 N N N 27.637 33.469 11.427 -6.302 1.659  0.570  H121 P15 24 
P15 H122 2H12 H 0 0 N N N 25.917 33.759 11.873 -7.453 1.114  1.813  H122 P15 25 
P15 H111 1H11 H 0 0 N N N 27.417 31.092 12.030 -5.244 0.182  2.304  H111 P15 26 
P15 H112 2H11 H 0 0 N N N 26.166 31.542 10.821 -6.331 -1.133 1.798  H112 P15 27 
P15 H101 1H10 H 0 0 N N N 26.345 29.381 12.880 -3.451 -1.093 1.765  H101 P15 28 
P15 H102 2H10 H 0 0 N N N 24.816 29.479 11.942 -4.538 -2.408 1.259  H102 P15 29 
P15 H91  1H9  H 0 1 N N N 23.686 28.864 13.802 -2.355 -2.721 0.197  H91  P15 30 
P15 H92  2H9  H 0 1 N N N 24.215 30.387 14.587 -3.548 -2.274 -1.046 H92  P15 31 
P15 H81  1H8  H 0 1 N N N 24.336 29.023 16.701 -0.680 -2.031 -1.164 H81  P15 32 
P15 H82  2H8  H 0 1 N N N 25.592 30.270 16.318 -1.873 -1.584 -2.407 H82  P15 33 
P15 H71  1H7  H 0 1 N N N 27.062 27.901 16.565 0.206  -0.359 -2.817 H71  P15 34 
P15 H72  2H7  H 0 1 N N N 25.815 27.735 17.827 -1.047 0.785  -2.280 H72  P15 35 
P15 H61  1H6  H 0 1 N N N 28.859 28.804 17.243 1.814  1.108  -2.193 H61  P15 36 
P15 H62  2H6  H 0 1 N N N 28.576 28.463 18.974 0.561  2.253  -1.656 H62  P15 37 
P15 H51  1H5  H 0 1 N N N 29.776 30.368 19.372 2.672  2.795  -0.540 H51  P15 38 
P15 H52  2H5  H 0 1 N N N 28.303 31.238 18.856 1.528  2.148  0.661  H52  P15 39 
P15 H41  1H4  H 0 1 N N N 30.893 32.595 18.125 4.401  2.266  0.824  H41  P15 40 
P15 H42  2H4  H 0 1 N N N 29.159 32.947 17.851 3.257  1.620  2.025  H42  P15 41 
P15 H31  1H3  H 0 1 N N N 30.656 33.968 16.104 5.470  0.652  2.426  H31  P15 42 
P15 H32  2H3  H 0 1 N N N 29.466 32.806 15.419 4.381  -0.618 1.819  H32  P15 43 
P15 H21  1H2  H 0 1 N N N 30.140 30.632 14.952 7.261  -0.572 1.775  H21  P15 44 
P15 H22  2H2  H 0 1 N N N 31.857 30.456 14.389 6.172  -1.843 1.168  H22  P15 45 
P15 H11  1H1  H 0 1 N N N 29.551 31.945 13.198 8.349  -2.065 0.072  H11  P15 46 
P15 H12  2H1  H 0 1 N N N 30.937 31.103 12.400 7.149  -1.519 -1.124 H12  P15 47 
P15 HOXT HOXT H 0 0 N N N 31.445 33.444 13.887 9.100  -0.318 -1.208 HOXT P15 48 
# 
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 
P15 C13 O6   SING N N 1  
P15 C13 H131 SING N N 2  
P15 C13 H132 SING N N 3  
P15 C13 H133 SING N N 4  
P15 O6  C12  SING N N 5  
P15 C12 C11  SING N N 6  
P15 C12 H121 SING N N 7  
P15 C12 H122 SING N N 8  
P15 C11 O5   SING N N 9  
P15 C11 H111 SING N N 10 
P15 C11 H112 SING N N 11 
P15 O5  C10  SING N N 12 
P15 C10 C9   SING N N 13 
P15 C10 H101 SING N N 14 
P15 C10 H102 SING N N 15 
P15 C9  O4   SING N N 16 
P15 C9  H91  SING N N 17 
P15 C9  H92  SING N N 18 
P15 O4  C8   SING N N 19 
P15 C8  C7   SING N N 20 
P15 C8  H81  SING N N 21 
P15 C8  H82  SING N N 22 
P15 C7  O3   SING N N 23 
P15 C7  H71  SING N N 24 
P15 C7  H72  SING N N 25 
P15 O3  C6   SING N N 26 
P15 C6  C5   SING N N 27 
P15 C6  H61  SING N N 28 
P15 C6  H62  SING N N 29 
P15 C5  O2   SING N N 30 
P15 C5  H51  SING N N 31 
P15 C5  H52  SING N N 32 
P15 O2  C4   SING N N 33 
P15 C4  C3   SING N N 34 
P15 C4  H41  SING N N 35 
P15 C4  H42  SING N N 36 
P15 C3  O1   SING N N 37 
P15 C3  H31  SING N N 38 
P15 C3  H32  SING N N 39 
P15 O1  C2   SING N N 40 
P15 C2  C1   SING N N 41 
P15 C2  H21  SING N N 42 
P15 C2  H22  SING N N 43 
P15 C1  OXT  SING N N 44 
P15 C1  H11  SING N N 45 
P15 C1  H12  SING N N 46 
P15 OXT HOXT SING N N 47 
# 
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 
P15 SMILES           ACDLabs              10.04 O(CCOC)CCOCCOCCOCCOCCO                                                               
P15 InChI            InChI                1.02b InChI=1/C13H28O7/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h14H,2-13H2,1H3 
P15 InChIKey         InChI                1.02b FHHGCKHKTAJLOM-UHFFFAOYAK                                                            
P15 SMILES_CANONICAL CACTVS               3.341 COCCOCCOCCOCCOCCOCCO                                                                 
P15 SMILES           CACTVS               3.341 COCCOCCOCCOCCOCCOCCO                                                                 
P15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCOCCOCCO                                                                 
P15 SMILES           "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCOCCOCCO                                                                 
# 
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 
P15 "SYSTEMATIC NAME" ACDLabs              10.04 2,5,8,11,14,17-hexaoxanonadecan-19-ol                              
P15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
