data_M21 # _chem_comp.id M21 _chem_comp.name "(10E,12Z)-tetradeca-10,12-dien-1-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C14 H26 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-12 _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 210.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M21 _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 2WCJ _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 M21 C1 C1 C 0 1 N N N 2.495 -7.092 15.326 -7.253 1.714 -0.358 C1 M21 1 M21 C2 C2 C 0 1 N N N 2.303 -8.448 14.655 -7.346 0.554 0.600 C2 M21 2 M21 C3 C3 C 0 1 N N N 3.277 -9.091 14.009 -6.326 -0.287 0.726 C3 M21 3 M21 C4 C4 C 0 1 N N N 4.563 -8.375 13.979 -5.105 -0.087 -0.070 C4 M21 4 M21 C5 C5 C 0 1 N N N 5.681 -8.925 13.557 -4.084 -0.929 0.056 C5 M21 5 M21 C6 C6 C 0 1 N N N 6.919 -8.066 13.588 -2.833 -0.724 -0.759 C6 M21 6 M21 C7 C7 C 0 1 N N N 7.417 -8.125 15.010 -1.623 -0.650 0.175 C7 M21 7 M21 C8 C8 C 0 1 N N N 7.606 -6.709 15.479 -0.353 -0.442 -0.653 C8 M21 8 M21 C9 C9 C 0 1 N N N 7.658 -6.695 16.985 0.857 -0.369 0.280 C9 M21 9 M21 C10 C10 C 0 1 N N N 8.495 -5.518 17.460 2.127 -0.161 -0.547 C10 M21 10 M21 C11 C11 C 0 1 N N N 7.565 -4.305 17.538 3.338 -0.088 0.386 C11 M21 11 M21 C12 C12 C 0 1 N N N 8.336 -3.006 17.580 4.608 0.120 -0.441 C12 M21 12 M21 C13 C13 C 0 1 N N N 9.261 -3.079 18.787 5.818 0.193 0.492 C13 M21 13 M21 C14 C14 C 0 1 N N N 10.710 -2.830 18.428 7.088 0.402 -0.336 C14 M21 14 M21 O O O 0 1 N N N 11.278 -1.913 19.364 8.218 0.470 0.536 O M21 15 M21 H11C H11C H 0 0 N N N 2.541 -7.225 16.417 -7.095 1.339 -1.369 H11C M21 16 M21 H12C H12C H 0 0 N N N 3.432 -6.637 14.972 -8.178 2.289 -0.324 H12C M21 17 M21 H13C H13C H 0 0 N N N 1.650 -6.435 15.073 -6.417 2.354 -0.073 H13C M21 18 M21 H2 H2 H 0 1 N N N 1.329 -8.911 14.705 -8.243 0.408 1.184 H2 M21 19 M21 H3 H3 H 0 1 N N N 3.134 -10.056 13.547 -6.393 -1.118 1.412 H3 M21 20 M21 H4 H4 H 0 1 N N N 4.590 -7.350 14.319 -5.037 0.744 -0.756 H4 M21 21 M21 H5 H5 H 0 1 N N N 5.710 -9.945 13.204 -4.151 -1.760 0.743 H5 M21 22 M21 H61C H61C H 0 0 N N N 7.679 -8.451 12.892 -2.709 -1.557 -1.450 H61C M21 23 M21 H62C H62C H 0 0 N N N 6.704 -7.033 13.276 -2.915 0.206 -1.322 H62C M21 24 M21 H71C H71C H 0 0 N N N 6.684 -8.641 15.647 -1.747 0.183 0.866 H71C M21 25 M21 H72C H72C H 0 0 N N N 8.364 -8.682 15.066 -1.542 -1.580 0.738 H72C M21 26 M21 H81C H81C H 0 0 N N N 8.546 -6.307 15.073 -0.229 -1.276 -1.344 H81C M21 27 M21 H82C H82C H 0 0 N N N 6.769 -6.087 15.130 -0.434 0.487 -1.216 H82C M21 28 M21 H91C H91C H 0 0 N N N 6.637 -6.602 17.384 0.733 0.464 0.971 H91C M21 29 M21 H92C H92C H 0 0 N N N 8.112 -7.631 17.342 0.939 -1.299 0.843 H92C M21 30 M21 H101 H101 H 0 0 N N N 8.926 -5.732 18.449 2.251 -0.995 -1.238 H101 M21 31 M21 H102 H102 H 0 0 N N N 9.328 -5.327 16.767 2.046 0.769 -1.110 H102 M21 32 M21 H111 H111 H 0 0 N N N 6.916 -4.301 16.650 3.214 0.746 1.077 H111 M21 33 M21 H112 H112 H 0 0 N N N 6.976 -4.384 18.464 3.419 -1.018 0.949 H112 M21 34 M21 H121 H121 H 0 0 N N N 8.921 -2.879 16.657 4.732 -0.713 -1.133 H121 M21 35 M21 H122 H122 H 0 0 N N N 7.653 -2.147 17.660 4.526 1.050 -1.004 H122 M21 36 M21 H131 H131 H 0 0 N N N 8.946 -2.314 19.513 5.694 1.027 1.183 H131 M21 37 M21 H132 H132 H 0 0 N N N 9.189 -4.095 19.202 5.899 -0.736 1.055 H132 M21 38 M21 H141 H141 H 0 0 N N N 11.265 -3.779 18.460 7.212 -0.432 -1.027 H141 M21 39 M21 H142 H142 H 0 0 N N N 10.771 -2.406 17.415 7.007 1.331 -0.899 H142 M21 40 M21 H H H 0 1 N N N 11.404 -2.349 20.199 9.060 0.601 0.079 H M21 41 # 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 M21 C1 C2 SING N N 1 M21 C2 C3 DOUB N N 2 M21 C3 C4 SING N N 3 M21 C4 C5 DOUB N N 4 M21 C5 C6 SING N Z 5 M21 C6 C7 SING N N 6 M21 C7 C8 SING N N 7 M21 C8 C9 SING N N 8 M21 C9 C10 SING N E 9 M21 C10 C11 SING N N 10 M21 C11 C12 SING N N 11 M21 C12 C13 SING N N 12 M21 C13 C14 SING N N 13 M21 C14 O SING N N 14 M21 C1 H11C SING N N 15 M21 C1 H12C SING N N 16 M21 C1 H13C SING N N 17 M21 C2 H2 SING N N 18 M21 C3 H3 SING N N 19 M21 C4 H4 SING N N 20 M21 C5 H5 SING N N 21 M21 C6 H61C SING N N 22 M21 C6 H62C SING N N 23 M21 C7 H71C SING N N 24 M21 C7 H72C SING N N 25 M21 C8 H81C SING N N 26 M21 C8 H82C SING N N 27 M21 C9 H91C SING N N 28 M21 C9 H92C SING N N 29 M21 C10 H101 SING N N 30 M21 C10 H102 SING N N 31 M21 C11 H111 SING N N 32 M21 C11 H112 SING N N 33 M21 C12 H121 SING N N 34 M21 C12 H122 SING N N 35 M21 C13 H131 SING N N 36 M21 C13 H132 SING N N 37 M21 C14 H141 SING N N 38 M21 C14 H142 SING N N 39 M21 O H SING N N 40 # 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 M21 SMILES ACDLabs 10.04 OCCCCCCCCC\C=C\C=C/C M21 SMILES_CANONICAL CACTVS 3.352 C\C=C/C=C/CCCCCCCCCO M21 SMILES CACTVS 3.352 CC=CC=CCCCCCCCCCO M21 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 C\C=C/C=C/CCCCCCCCCO M21 SMILES "OpenEye OEToolkits" 1.6.1 CC=CC=CCCCCCCCCCO M21 InChI InChI 1.03 InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-5,15H,6-14H2,1H3/b3-2-,5-4+ M21 InChIKey InChI 1.03 SDYZTPJTAFFSCK-AWYLAFAOSA-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 M21 "SYSTEMATIC NAME" ACDLabs 10.04 "(10E,12Z)-tetradeca-10,12-dien-1-ol" M21 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(10E,12Z)-tetradeca-10,12-dien-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M21 "Create component" 2009-03-12 EBI M21 "Modify descriptor" 2011-06-04 RCSB #