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 2011-06-04 _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 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 IHD InChI InChI 1.03 InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3 IHD InChIKey InChI 1.03 KMWHQYDMBYABKL-UHFFFAOYSA-N # 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 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IHD "Create component" 2007-03-28 RCSB IHD "Modify descriptor" 2011-06-04 RCSB #