data_IHD
# 
_chem_comp.id                                    IHD 
_chem_comp.name                                  1-IODOHEXADECANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H33 I" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-28 
_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                        352.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IHD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
IHD C17  C17  C 0 1 N N N 60.585 48.064 -3.609 -1.786 -5.540 10.725 C17  IHD 1  
IHD C16  C16  C 0 1 N N N 61.930 47.470 -3.329 -0.749 -5.711 9.625  C16  IHD 2  
IHD C15  C15  C 0 1 N N N 62.063 45.929 -3.199 -1.343 -5.682 8.215  C15  IHD 3  
IHD C14  C14  C 0 1 N N N 63.598 45.729 -3.151 -0.349 -5.899 7.070  C14  IHD 4  
IHD C13  C13  C 0 1 N N N 64.314 44.402 -2.849 -0.982 -5.774 5.683  C13  IHD 5  
IHD C12  C12  C 0 1 N N N 63.642 43.080 -3.058 0.061  -5.974 4.581  C12  IHD 6  
IHD C11  C11  C 0 1 N N N 64.322 41.901 -2.363 -0.515 -5.872 3.165  C11  IHD 7  
IHD C10  C10  C 0 1 N N N 63.505 40.959 -1.436 0.495  -6.010 2.021  C10  IHD 8  
IHD C9   C9   C 0 1 N N N 62.685 41.743 -0.392 -0.151 -5.986 0.633  C9   IHD 9  
IHD C8   C8   C 0 1 N N N 61.335 42.238 -1.033 0.861  -6.113 -0.510 C8   IHD 10 
IHD C7   C7   C 0 1 N N N 60.069 41.535 -0.575 0.282  -6.033 -1.926 C7   IHD 11 
IHD C6   C6   C 0 1 N N N 59.264 42.464 0.346  1.344  -6.079 -3.026 C6   IHD 12 
IHD C5   C5   C 0 1 N N N 58.492 41.577 1.317  0.703  -6.028 -4.416 C5   IHD 13 
IHD C4   C4   C 0 1 N N N 57.763 42.182 2.531  1.762  -6.107 -5.517 C4   IHD 14 
IHD C3   C3   C 0 1 N N N 57.411 43.684 2.424  1.175  -6.076 -6.931 C3   IHD 15 
IHD C2   C2   C 0 1 N N N 58.429 44.535 3.168  2.237  -6.186 -8.025 C2   IHD 16 
IHD I1   I1   I 0 1 N N N 59.354 45.767 1.614  1.328  -6.122 -9.964 I1   IHD 17 
IHD H171 1H17 H 0 0 N N N 60.044 48.210 -2.663 -2.601 -6.261 10.613 H171 IHD 18 
IHD H172 2H17 H 0 0 N N N 60.710 49.034 -4.113 -1.325 -5.700 11.705 H172 IHD 19 
IHD H173 3H17 H 0 0 N N N 60.012 47.385 -4.258 -2.210 -4.531 10.721 H173 IHD 20 
IHD H161 1H16 H 0 0 N N N 62.581 47.768 -4.164 0.026  -4.945 9.730  H161 IHD 21 
IHD H162 2H16 H 0 0 N N N 62.187 47.847 -2.328 -0.248 -6.676 9.767  H162 IHD 22 
IHD H151 1H15 H 0 0 N N N 61.572 45.550 -2.291 -1.839 -4.716 8.061  H151 IHD 23 
IHD H152 2H15 H 0 0 N N N 61.577 45.379 -4.018 -2.130 -6.444 8.153  H152 IHD 24 
IHD H141 1H14 H 0 0 N N N 63.943 46.004 -4.159 0.135  -6.877 7.173  H141 IHD 25 
IHD H142 2H14 H 0 0 N N N 63.852 46.308 -2.251 0.448  -5.150 7.167  H142 IHD 26 
IHD H131 1H13 H 0 0 N N N 65.200 44.389 -3.501 -1.775 -6.520 5.574  H131 IHD 27 
IHD H132 2H13 H 0 0 N N N 64.442 44.439 -1.757 -1.445 -4.785 5.578  H132 IHD 28 
IHD H121 1H12 H 0 0 N N N 62.618 43.158 -2.663 0.844  -5.211 4.683  H121 IHD 29 
IHD H122 2H12 H 0 0 N N N 63.684 42.874 -4.138 0.558  -6.942 4.713  H122 IHD 30 
IHD H111 1H11 H 0 0 N N N 64.721 41.264 -3.167 -1.285 -6.644 3.040  H111 IHD 31 
IHD H112 2H11 H 0 0 N N N 65.032 42.384 -1.676 -1.029 -4.908 3.070  H112 IHD 32 
IHD H101 1H10 H 0 0 N N N 62.813 40.370 -2.056 1.247  -5.218 2.103  H101 IHD 33 
IHD H102 2H10 H 0 0 N N N 64.214 40.313 -0.897 1.030  -6.958 2.152  H102 IHD 34 
IHD H91  1H9  H 0 1 N N N 62.463 41.088 0.463  -0.860 -6.819 0.553  H91  IHD 35 
IHD H92  2H9  H 0 1 N N N 63.266 42.614 -0.054 -0.736 -5.070 0.502  H92  IHD 36 
IHD H81  1H8  H 0 1 N N N 61.226 43.303 -0.779 1.392  -7.067 -0.398 H81  IHD 37 
IHD H82  2H8  H 0 1 N N N 61.421 42.020 -2.108 1.618  -5.326 -0.402 H82  IHD 38 
IHD H71  1H7  H 0 1 N N N 59.459 41.273 -1.452 -0.447 -6.837 -2.079 H71  IHD 39 
IHD H72  2H7  H 0 1 N N N 60.339 40.621 -0.025 -0.278 -5.093 -2.010 H72  IHD 40 
IHD H61  1H6  H 0 1 N N N 59.941 43.133 0.898  2.034  -5.235 -2.907 H61  IHD 41 
IHD H62  2H6  H 0 1 N N N 58.576 43.092 -0.239 1.936  -6.997 -2.941 H62  IHD 42 
IHD H51  1H5  H 0 1 N N N 57.715 41.081 0.717  0.130  -5.098 -4.522 H51  IHD 43 
IHD H52  2H5  H 0 1 N N N 59.281 40.964 1.778  -0.004 -6.859 -4.513 H52  IHD 44 
IHD H41  1H4  H 0 1 N N N 56.819 41.631 2.657  2.451  -5.259 -5.414 H41  IHD 45 
IHD H42  2H4  H 0 1 N N N 58.460 42.094 3.377  2.359  -7.017 -5.389 H42  IHD 46 
IHD H31  1H3  H 0 1 N N N 57.407 43.976 1.363  0.626  -5.133 -7.047 H31  IHD 47 
IHD H32  2H3  H 0 1 N N N 56.420 43.846 2.874  0.437  -6.882 -7.038 H32  IHD 48 
IHD H21  1H2  H 0 1 N N N 57.942 45.159 3.932  2.794  -7.124 -7.931 H21  IHD 49 
IHD H22  2H2  H 0 1 N N N 59.167 43.924 3.708  2.956  -5.365 -7.936 H22  IHD 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 
IHD C17 C16  SING N N 1  
IHD C17 H171 SING N N 2  
IHD C17 H172 SING N N 3  
IHD C17 H173 SING N N 4  
IHD C16 C15  SING N N 5  
IHD C16 H161 SING N N 6  
IHD C16 H162 SING N N 7  
IHD C15 C14  SING N N 8  
IHD C15 H151 SING N N 9  
IHD C15 H152 SING N N 10 
IHD C14 C13  SING N N 11 
IHD C14 H141 SING N N 12 
IHD C14 H142 SING N N 13 
IHD C13 C12  SING N N 14 
IHD C13 H131 SING N N 15 
IHD C13 H132 SING N N 16 
IHD C12 C11  SING N N 17 
IHD C12 H121 SING N N 18 
IHD C12 H122 SING N N 19 
IHD C11 C10  SING N N 20 
IHD C11 H111 SING N N 21 
IHD C11 H112 SING N N 22 
IHD C10 C9   SING N N 23 
IHD C10 H101 SING N N 24 
IHD C10 H102 SING N N 25 
IHD C9  C8   SING N N 26 
IHD C9  H91  SING N N 27 
IHD C9  H92  SING N N 28 
IHD C8  C7   SING N N 29 
IHD C8  H81  SING N N 30 
IHD C8  H82  SING N N 31 
IHD C7  C6   SING N N 32 
IHD C7  H71  SING N N 33 
IHD C7  H72  SING N N 34 
IHD C6  C5   SING N N 35 
IHD C6  H61  SING N N 36 
IHD C6  H62  SING N N 37 
IHD C5  C4   SING N N 38 
IHD C5  H51  SING N N 39 
IHD C5  H52  SING N N 40 
IHD C4  C3   SING N N 41 
IHD C4  H41  SING N N 42 
IHD C4  H42  SING N N 43 
IHD C3  C2   SING N N 44 
IHD C3  H31  SING N N 45 
IHD C3  H32  SING N N 46 
IHD C2  I1   SING N N 47 
IHD C2  H21  SING N N 48 
IHD C2  H22  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 
IHD SMILES           ACDLabs              10.04 ICCCCCCCCCCCCCCCC                                                      
IHD InChI            InChI                1.02b InChI=1/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3 
IHD InChIKey         InChI                1.02b KMWHQYDMBYABKL-UHFFFAOYAM                                              
IHD SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCI                                                      
IHD SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCI                                                      
IHD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCI                                                      
IHD SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCI                                                      
# 
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 
IHD "SYSTEMATIC NAME" ACDLabs              10.04 1-iodohexadecane 
IHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-iodohexadecane 
# 
