data_2TD # _chem_comp.id 2TD _chem_comp.name tridec-12-en-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H24 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-05 _chem_comp.pdbx_modified_date 2012-04-27 _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 196.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2TD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F25 _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 2TD O1 O1 O 0 1 N N N -37.398 -3.883 2.601 -5.605 -1.372 -0.016 O1 2TD 1 2TD C2 C2 C 0 1 N N N -37.250 -4.710 3.395 -5.693 -0.169 -0.060 C2 2TD 2 2TD C1 C1 C 0 1 N N N -37.027 -6.050 2.872 -7.049 0.486 -0.108 C1 2TD 3 2TD C3 C3 C 0 1 N N N -37.287 -4.382 4.864 -4.446 0.678 -0.061 C3 2TD 4 2TD C4 C4 C 0 1 N N N -36.959 -2.913 5.145 -3.214 -0.227 -0.001 C4 2TD 5 2TD C5 C5 C 0 1 N N N -36.575 -2.588 6.554 -1.949 0.633 -0.001 C5 2TD 6 2TD C6 C6 C 0 1 N N N -35.089 -2.674 6.853 -0.717 -0.272 0.059 C6 2TD 7 2TD C7 C7 C 0 1 N N N -34.832 -2.296 8.318 0.548 0.588 0.058 C7 2TD 8 2TD C8 C8 C 0 1 N N N -33.455 -2.574 8.901 1.780 -0.317 0.118 C8 2TD 9 2TD C9 C9 C 0 1 N N N -32.625 -1.323 9.097 3.046 0.543 0.117 C9 2TD 10 2TD C10 C10 C 0 1 N N N -31.259 -1.637 9.677 4.278 -0.362 0.177 C10 2TD 11 2TD C11 C11 C 0 1 N N N -30.733 -0.570 10.639 5.543 0.498 0.177 C11 2TD 12 2TD C12 C12 C 0 1 N N N -30.476 -1.171 12.024 6.757 -0.393 0.236 C12 2TD 13 2TD C13 C13 C 0 1 N N N -31.272 -0.635 13.223 7.691 -0.289 -0.676 C13 2TD 14 2TD H1 H1 H 0 1 N N N -36.971 -6.011 1.774 -7.824 -0.281 -0.095 H1 2TD 15 2TD H1A H1A H 0 1 N N N -36.083 -6.448 3.273 -7.169 1.138 0.758 H1A 2TD 16 2TD H1B H1B H 0 1 N N N -37.859 -6.704 3.173 -7.136 1.075 -1.021 H1B 2TD 17 2TD H3 H3 H 0 1 N N N -38.298 -4.592 5.243 -4.414 1.276 -0.971 H3 2TD 18 2TD H3A H3A H 0 1 N N N -36.526 -4.998 5.365 -4.455 1.338 0.807 H3A 2TD 19 2TD H4 H4 H 0 1 N N N -36.111 -2.636 4.501 -3.247 -0.825 0.910 H4 2TD 20 2TD H4A H4A H 0 1 N N N -37.886 -2.354 4.948 -3.206 -0.887 -0.868 H4A 2TD 21 2TD H5 H5 H 0 1 N N N -36.897 -1.556 6.757 -1.917 1.231 -0.912 H5 2TD 22 2TD H5A H5A H 0 1 N N N -37.063 -3.342 7.189 -1.958 1.293 0.866 H5A 2TD 23 2TD H6 H6 H 0 1 N N N -34.740 -3.702 6.675 -0.749 -0.870 0.970 H6 2TD 24 2TD H6A H6A H 0 1 N N N -34.545 -1.978 6.197 -0.708 -0.932 -0.809 H6A 2TD 25 2TD H7 H7 H 0 1 N N N -34.995 -1.211 8.397 0.581 1.186 -0.853 H7 2TD 26 2TD H7A H7A H 0 1 N N N -35.513 -2.939 8.895 0.539 1.248 0.926 H7A 2TD 27 2TD H8 H8 H 0 1 N N N -33.587 -3.056 9.881 1.748 -0.915 1.029 H8 2TD 28 2TD H8A H8A H 0 1 N N N -32.919 -3.215 8.186 1.789 -0.977 -0.749 H8A 2TD 29 2TD H9 H9 H 0 1 N N N -32.490 -0.833 8.121 3.078 1.141 -0.793 H9 2TD 30 2TD H9A H9A H 0 1 N N N -33.155 -0.667 9.804 3.037 1.203 0.985 H9A 2TD 31 2TD H10 H10 H 0 1 N N N -31.334 -2.586 10.229 4.245 -0.960 1.088 H10 2TD 32 2TD H10A H10A H 0 0 N N N -30.555 -1.685 8.833 4.286 -1.022 -0.690 H10A 2TD 33 2TD H11 H11 H 0 1 N N N -29.791 -0.162 10.244 5.575 1.096 -0.734 H11 2TD 34 2TD H11A H11A H 0 0 N N N -31.486 0.226 10.732 5.534 1.158 1.044 H11A 2TD 35 2TD H12 H12 H 0 1 N N N -29.748 -1.958 12.155 6.856 -1.118 1.030 H12 2TD 36 2TD H13 H13 H 0 1 N N N -30.927 -1.199 14.077 8.561 -0.928 -0.634 H13 2TD 37 2TD H13A H13A H 0 0 N N N -32.021 0.143 13.214 7.592 0.436 -1.471 H13A 2TD 38 # 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 2TD O1 C2 DOUB N N 1 2TD C1 C2 SING N N 2 2TD C2 C3 SING N N 3 2TD C1 H1 SING N N 4 2TD C1 H1A SING N N 5 2TD C1 H1B SING N N 6 2TD C3 C4 SING N N 7 2TD C3 H3 SING N N 8 2TD C3 H3A SING N N 9 2TD C4 C5 SING N N 10 2TD C4 H4 SING N N 11 2TD C4 H4A SING N N 12 2TD C5 C6 SING N N 13 2TD C5 H5 SING N N 14 2TD C5 H5A SING N N 15 2TD C6 C7 SING N N 16 2TD C6 H6 SING N N 17 2TD C6 H6A SING N N 18 2TD C7 C8 SING N N 19 2TD C7 H7 SING N N 20 2TD C7 H7A SING N N 21 2TD C8 C9 SING N N 22 2TD C8 H8 SING N N 23 2TD C8 H8A SING N N 24 2TD C9 C10 SING N N 25 2TD C9 H9 SING N N 26 2TD C9 H9A SING N N 27 2TD C10 C11 SING N N 28 2TD C10 H10 SING N N 29 2TD C10 H10A SING N N 30 2TD C11 C12 SING N N 31 2TD C11 H11 SING N N 32 2TD C11 H11A SING N N 33 2TD C12 C13 DOUB N N 34 2TD C12 H12 SING N N 35 2TD C13 H13 SING N N 36 2TD C13 H13A SING N N 37 # 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 2TD SMILES ACDLabs 10.04 "O=C(CCCCCCCCC\C=C)C" 2TD SMILES_CANONICAL CACTVS 3.341 "CC(=O)CCCCCCCCCC=C" 2TD SMILES CACTVS 3.341 "CC(=O)CCCCCCCCCC=C" 2TD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)CCCCCCCCCC=C" 2TD SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)CCCCCCCCCC=C" 2TD InChI InChI 1.03 "InChI=1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3" 2TD InChIKey InChI 1.03 UYCZPLKICNDOCL-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 2TD "SYSTEMATIC NAME" ACDLabs 10.04 tridec-12-en-2-one 2TD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tridec-12-en-2-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2TD "Create component" 2008-11-05 RCSB 2TD "Modify descriptor" 2011-06-04 RCSB #