data_C14 # _chem_comp.id C14 _chem_comp.name TETRADECANE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H30" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 198.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C14 _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 1W6J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 C14 C01 C01 C 0 1 N N N 14.687 71.008 0.605 -0.342 -0.003 8.124 C01 C14 1 C14 C02 C02 C 0 1 N N N 15.134 70.683 -0.806 0.525 0.005 6.864 C02 C14 2 C14 C03 C03 C 0 1 N N N 14.015 70.817 -1.839 -0.373 -0.004 5.626 C03 C14 3 C14 C04 C04 C 0 1 N N N 13.844 69.578 -2.720 0.494 0.005 4.366 C04 C14 4 C14 C05 C05 C 0 1 N N N 12.437 69.503 -3.306 -0.403 -0.004 3.128 C05 C14 5 C14 C06 C06 C 0 1 N N N 11.500 68.775 -2.345 0.464 0.005 1.868 C06 C14 6 C14 C07 C07 C 0 1 N N N 10.046 68.834 -2.796 -0.434 -0.004 0.630 C07 C14 7 C14 C08 C08 C 0 1 N N N 9.273 67.635 -2.259 0.434 0.004 -0.630 C08 C14 8 C14 C09 C09 C 0 1 N N N 7.875 67.742 -2.558 -0.464 -0.005 -1.868 C09 C14 9 C14 C10 C10 C 0 1 N N N 7.248 66.459 -2.665 0.403 0.004 -3.128 C10 C14 10 C14 C11 C11 C 0 1 N N N 5.863 66.524 -2.303 -0.494 -0.005 -4.366 C11 C14 11 C14 C12 C12 C 0 1 N N N 5.357 65.239 -1.921 0.373 0.004 -5.626 C12 C14 12 C14 C13 C13 C 0 1 N N N 4.287 65.383 -0.842 -0.525 -0.005 -6.864 C13 C14 13 C14 C14 C14 C 0 1 N N N 4.014 64.107 -0.278 0.342 0.003 -8.124 C14 C14 14 C14 H011 1H01 H 0 0 N N N 15.503 70.910 1.358 0.297 0.003 9.007 H011 C14 15 C14 H012 2H01 H 0 0 N N N 13.805 70.390 0.894 -0.981 0.879 8.132 H012 C14 16 C14 H013 3H01 H 0 0 N N N 14.224 72.021 0.651 -0.962 -0.900 8.132 H013 C14 17 C14 H021 1H02 H 0 0 N N N 15.597 69.670 -0.852 1.144 0.902 6.857 H021 C14 18 C14 H022 2H02 H 0 0 N N N 16.016 71.301 -1.095 1.164 -0.877 6.857 H022 C14 19 C14 H031 1H03 H 0 0 N N N 14.163 71.728 -2.464 -0.992 -0.900 5.634 H031 C14 20 C14 H032 2H03 H 0 0 N N N 13.052 71.085 -1.345 -1.012 0.879 5.634 H032 C14 21 C14 H041 1H04 H 0 0 N N N 14.108 68.645 -2.169 1.114 0.902 4.359 H041 C14 22 C14 H042 2H04 H 0 0 N N N 14.622 69.533 -3.517 1.133 -0.877 4.359 H042 C14 23 C14 H051 1H05 H 0 0 N N N 12.433 69.040 -4.320 -1.023 -0.901 3.135 H051 C14 24 C14 H052 2H05 H 0 0 N N N 12.048 70.510 -3.583 -1.042 0.878 3.135 H052 C14 25 C14 H061 1H06 H 0 0 N N N 11.614 69.159 -1.304 1.083 0.901 1.860 H061 C14 26 C14 H062 2H06 H 0 0 N N N 11.828 67.722 -2.184 1.103 -0.878 1.860 H062 C14 27 C14 H071 1H07 H 0 0 N N N 9.958 68.922 -3.904 -1.053 -0.901 0.637 H071 C14 28 C14 H072 2H07 H 0 0 N N N 9.563 69.799 -2.515 -1.073 0.878 0.637 H072 C14 29 C14 H081 1H08 H 0 0 N N N 9.448 67.490 -1.168 1.053 0.901 -0.637 H081 C14 30 C14 H082 2H08 H 0 0 N N N 9.699 66.674 -2.630 1.073 -0.878 -0.637 H082 C14 31 C14 H091 1H09 H 0 0 N N N 7.703 68.353 -3.474 -1.083 -0.901 -1.860 H091 C14 32 C14 H092 2H09 H 0 0 N N N 7.351 68.387 -1.815 -1.103 0.878 -1.860 H092 C14 33 C14 H101 1H10 H 0 0 N N N 7.791 65.688 -2.070 1.023 0.901 -3.135 H101 C14 34 C14 H102 2H10 H 0 0 N N N 7.385 66.020 -3.681 1.042 -0.878 -3.135 H102 C14 35 C14 H111 1H11 H 0 0 N N N 5.250 66.978 -3.117 -1.114 -0.902 -4.359 H111 C14 36 C14 H112 2H11 H 0 0 N N N 5.685 67.285 -1.507 -1.133 0.877 -4.359 H112 C14 37 C14 H121 1H12 H 0 0 N N N 6.174 64.550 -1.604 0.992 0.900 -5.634 H121 C14 38 C14 H122 2H12 H 0 0 N N N 4.984 64.663 -2.800 1.012 -0.879 -5.634 H122 C14 39 C14 H131 1H13 H 0 0 N N N 3.366 65.882 -1.224 -1.144 -0.902 -6.857 H131 C14 40 C14 H132 2H13 H 0 0 N N N 4.565 66.136 -0.068 -1.164 0.877 -6.857 H132 C14 41 C14 H141 1H14 H 0 0 N N N 3.232 64.212 0.510 -0.297 -0.003 -9.007 H141 C14 42 C14 H142 2H14 H 0 0 N N N 4.935 63.608 0.104 0.962 0.900 -8.132 H142 C14 43 C14 H143 3H14 H 0 0 N N N 3.736 63.354 -1.052 0.981 -0.879 -8.132 H143 C14 44 # # 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 C14 C01 C02 SING N N 1 C14 C01 H011 SING N N 2 C14 C01 H012 SING N N 3 C14 C01 H013 SING N N 4 C14 C02 C03 SING N N 5 C14 C02 H021 SING N N 6 C14 C02 H022 SING N N 7 C14 C03 C04 SING N N 8 C14 C03 H031 SING N N 9 C14 C03 H032 SING N N 10 C14 C04 C05 SING N N 11 C14 C04 H041 SING N N 12 C14 C04 H042 SING N N 13 C14 C05 C06 SING N N 14 C14 C05 H051 SING N N 15 C14 C05 H052 SING N N 16 C14 C06 C07 SING N N 17 C14 C06 H061 SING N N 18 C14 C06 H062 SING N N 19 C14 C07 C08 SING N N 20 C14 C07 H071 SING N N 21 C14 C07 H072 SING N N 22 C14 C08 C09 SING N N 23 C14 C08 H081 SING N N 24 C14 C08 H082 SING N N 25 C14 C09 C10 SING N N 26 C14 C09 H091 SING N N 27 C14 C09 H092 SING N N 28 C14 C10 C11 SING N N 29 C14 C10 H101 SING N N 30 C14 C10 H102 SING N N 31 C14 C11 C12 SING N N 32 C14 C11 H111 SING N N 33 C14 C11 H112 SING N N 34 C14 C12 C13 SING N N 35 C14 C12 H121 SING N N 36 C14 C12 H122 SING N N 37 C14 C13 C14 SING N N 38 C14 C13 H131 SING N N 39 C14 C13 H132 SING N N 40 C14 C14 H141 SING N N 41 C14 C14 H142 SING N N 42 C14 C14 H143 SING N N 43 # # 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 C14 SMILES ACDLabs 10.04 "C(CCCCC)CCCCCCCC" C14 SMILES_CANONICAL CACTVS 3.341 CCCCCCCCCCCCCC C14 SMILES CACTVS 3.341 CCCCCCCCCCCCCC C14 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC C14 SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC C14 InChI InChI 1.03 "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" C14 InChIKey InChI 1.03 BGHCVCJVXZWKCC-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 C14 "SYSTEMATIC NAME" ACDLabs 10.04 tetradecane C14 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetradecane # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C14 "Create component" 2004-08-17 EBI C14 "Modify descriptor" 2011-06-04 RCSB ##