data_16P
# 
_chem_comp.id                                    16P 
_chem_comp.name                                  3,6,9,12,15,18-HEXAOXAICOSANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H30 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-01 
_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                        294.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     16P 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
16P C1   C1   C 0 1 N N N -30.067 5.911  28.835 8.360  0.582  1.283  C1   16P 1  
16P C2   C2   C 0 1 N N N -31.470 6.255  29.273 7.523  1.099  0.112  C2   16P 2  
16P O1   O1   O 0 1 N N N -31.771 6.086  30.676 6.560  0.110  -0.259 O1   16P 3  
16P C3   C3   C 0 1 N N N -32.796 7.074  30.869 5.722  0.496  -1.350 C3   16P 4  
16P C4   C4   C 0 1 N N N -33.717 6.836  32.048 4.736  -0.633 -1.659 C4   16P 5  
16P O2   O2   O 0 1 N N N -34.553 5.748  31.690 3.854  -0.812 -0.549 O2   16P 6  
16P C5   C5   C 0 1 N N N -35.439 5.445  32.763 2.888  -1.848 -0.735 C5   16P 7  
16P C6   C6   C 0 1 N N N -36.314 4.273  32.363 2.002  -1.949 0.508  C6   16P 8  
16P O3   O3   O 0 1 N N N -35.469 3.173  32.076 1.244  -0.747 0.653  O3   16P 9  
16P C7   C7   C 0 1 N N N -36.248 1.972  32.081 0.379  -0.738 1.790  C7   16P 10 
16P C8   C8   C 0 1 N N N -35.373 0.775  31.742 -0.379 0.590  1.845  C8   16P 11 
16P O4   O4   O 0 1 N N N -34.302 0.720  32.696 -1.244 0.691  0.711  O4   16P 12 
16P C9   C9   C 0 1 N N N -33.399 -0.363 32.491 -2.002 1.901  0.666  C9   16P 13 
16P C10  C10  C 0 1 N N N -32.433 -0.332 33.668 -2.888 1.902  -0.582 C10  16P 14 
16P O5   O5   O 0 1 N N N -33.195 -0.389 34.866 -3.854 0.854  -0.481 O5   16P 15 
16P C11  C11  C 0 1 N N N -32.358 -0.510 36.011 -4.736 0.766  -1.601 C11  16P 16 
16P C12  C12  C 0 1 N N N -33.206 -0.317 37.260 -5.722 -0.384 -1.386 C12  16P 17 
16P O6   O6   O 0 1 N N N -33.830 0.961  37.214 -6.560 -0.089 -0.267 O6   16P 18 
16P C13  C13  C 0 1 N N N -34.433 1.356  38.451 -7.523 -1.105 0.022  C13  16P 19 
16P C14  C14  C 0 1 N N N -34.458 2.873  38.538 -8.360 -0.685 1.232  C14  16P 20 
16P H11  1H1  H 0 1 N N N -30.035 5.827  27.739 9.094  1.336  1.566  H11  16P 21 
16P H12  2H1  H 0 1 N N N -29.376 6.702  29.163 7.708  0.373  2.132  H12  16P 22 
16P H13  3H1  H 0 1 N N N -29.767 4.953  29.285 8.875  -0.332 0.987  H13  16P 23 
16P H21  1H2  H 0 1 N N N -31.634 7.316  29.032 7.009  2.013  0.409  H21  16P 24 
16P H22  2H2  H 0 1 N N N -32.125 5.546  28.745 8.175  1.308  -0.736 H22  16P 25 
16P H31  1H3  H 0 1 N N N -32.297 8.041  31.028 5.170  1.397  -1.083 H31  16P 26 
16P H32  2H3  H 0 1 N N N -33.431 7.035  29.972 6.336  0.692  -2.228 H32  16P 27 
16P H41  1H4  H 0 1 N N N -33.135 6.594  32.949 4.157  -0.376 -2.546 H41  16P 28 
16P H42  2H4  H 0 1 N N N -34.310 7.734  32.277 5.286  -1.557 -1.838 H42  16P 29 
16P H51  1H5  H 0 1 N N N -34.858 5.184  33.660 2.270  -1.617 -1.603 H51  16P 30 
16P H52  2H5  H 0 1 N N N -36.068 6.320  32.985 3.399  -2.797 -0.896 H52  16P 31 
16P H61  1H6  H 0 1 N N N -36.997 4.017  33.186 1.324  -2.796 0.403  H61  16P 32 
16P H62  2H6  H 0 1 N N N -36.917 4.531  31.480 2.628  -2.092 1.389  H62  16P 33 
16P H71  1H7  H 0 1 N N N -36.686 1.829  33.080 -0.333 -1.560 1.712  H71  16P 34 
16P H72  2H7  H 0 1 N N N -37.045 2.058  31.328 0.971  -0.856 2.698  H72  16P 35 
16P H81  1H8  H 0 1 N N N -35.967 -0.149 31.792 -0.971 0.633  2.759  H81  16P 36 
16P H82  2H8  H 0 1 N N N -34.970 0.875  30.723 0.333  1.415  1.834  H82  16P 37 
16P H91  1H9  H 0 1 N N N -33.941 -1.320 32.459 -2.628 1.972  1.555  H91  16P 38 
16P H92  2H9  H 0 1 N N N -32.868 -0.267 31.533 -1.324 2.754  0.630  H92  16P 39 
16P H101 1H10 H 0 0 N N N -31.751 -1.193 33.616 -3.399 2.861  -0.664 H101 16P 40 
16P H102 2H10 H 0 0 N N N -31.832 0.589  33.643 -2.270 1.742  -1.466 H102 16P 41 
16P H111 1H11 H 0 0 N N N -31.894 -1.507 36.028 -5.286 1.702  -1.705 H111 16P 42 
16P H112 2H11 H 0 0 N N N -31.565 0.251  35.976 -4.157 0.583  -2.506 H112 16P 43 
16P H121 1H12 H 0 0 N N N -33.977 -1.101 37.305 -6.336 -0.508 -2.277 H121 16P 44 
16P H122 2H12 H 0 0 N N N -32.566 -0.382 38.152 -5.170 -1.304 -1.194 H122 16P 45 
16P H131 1H13 H 0 0 N N N -35.461 0.968  38.498 -8.175 -1.243 -0.840 H131 16P 46 
16P H132 2H13 H 0 0 N N N -33.850 0.949  39.291 -7.009 -2.040 0.243  H132 16P 47 
16P H141 1H14 H 0 0 N N N -34.464 3.180  39.594 -9.094 -1.460 1.452  H141 16P 48 
16P H142 2H14 H 0 0 N N N -33.566 3.283  38.042 -7.708 -0.546 2.095  H142 16P 49 
16P H143 3H14 H 0 0 N N N -35.362 3.254  38.041 -8.875 0.251  1.011  H143 16P 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 
16P C1  C2   SING N N 1  
16P C1  H11  SING N N 2  
16P C1  H12  SING N N 3  
16P C1  H13  SING N N 4  
16P C2  O1   SING N N 5  
16P C2  H21  SING N N 6  
16P C2  H22  SING N N 7  
16P O1  C3   SING N N 8  
16P C3  C4   SING N N 9  
16P C3  H31  SING N N 10 
16P C3  H32  SING N N 11 
16P C4  O2   SING N N 12 
16P C4  H41  SING N N 13 
16P C4  H42  SING N N 14 
16P O2  C5   SING N N 15 
16P C5  C6   SING N N 16 
16P C5  H51  SING N N 17 
16P C5  H52  SING N N 18 
16P C6  O3   SING N N 19 
16P C6  H61  SING N N 20 
16P C6  H62  SING N N 21 
16P O3  C7   SING N N 22 
16P C7  C8   SING N N 23 
16P C7  H71  SING N N 24 
16P C7  H72  SING N N 25 
16P C8  O4   SING N N 26 
16P C8  H81  SING N N 27 
16P C8  H82  SING N N 28 
16P O4  C9   SING N N 29 
16P C9  C10  SING N N 30 
16P C9  H91  SING N N 31 
16P C9  H92  SING N N 32 
16P C10 O5   SING N N 33 
16P C10 H101 SING N N 34 
16P C10 H102 SING N N 35 
16P O5  C11  SING N N 36 
16P C11 C12  SING N N 37 
16P C11 H111 SING N N 38 
16P C11 H112 SING N N 39 
16P C12 O6   SING N N 40 
16P C12 H121 SING N N 41 
16P C12 H122 SING N N 42 
16P O6  C13  SING N N 43 
16P C13 C14  SING N N 44 
16P C13 H131 SING N N 45 
16P C13 H132 SING N N 46 
16P C14 H141 SING N N 47 
16P C14 H142 SING N N 48 
16P C14 H143 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 
16P SMILES           ACDLabs              10.04 O(CCOCC)CCOCCOCCOCCOCC                                                             
16P InChI            InChI                1.02b InChI=1/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3 
16P InChIKey         InChI                1.02b IXFAFGFZFQHRLB-UHFFFAOYAR                                                          
16P SMILES_CANONICAL CACTVS               3.341 CCOCCOCCOCCOCCOCCOCC                                                               
16P SMILES           CACTVS               3.341 CCOCCOCCOCCOCCOCCOCC                                                               
16P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOCCOCCOCC                                                               
16P SMILES           "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOCCOCCOCC                                                               
# 
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 
16P "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18-hexaoxaicosane                                   
16P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-ethoxy-2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethane 
# 
