data_1EY # _chem_comp.id 1EY _chem_comp.name "(11Z,13Z)-hexadeca-11,13-dienal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H28 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-08 _chem_comp.pdbx_modified_date 2013-03-01 _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 236.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1EY _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 4INW _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 1EY CAA CAA C 0 1 N N N 32.722 -9.801 3.054 7.673 2.264 -0.713 CAA 1EY 1 1EY CAG CAG C 0 1 N N N 32.021 -10.457 4.244 7.465 0.889 -0.075 CAG 1EY 2 1EY CAE CAE C 0 1 N N N 32.108 -11.977 4.142 6.322 0.958 0.905 CAE 1EY 3 1EY CAC CAC C 0 1 N N N 32.018 -12.820 5.187 5.261 0.175 0.745 CAC 1EY 4 1EY CAD CAD C 0 1 N N N 31.800 -12.485 6.672 5.256 -0.851 -0.310 CAD 1EY 5 1EY CAF CAF C 0 1 N N N 31.664 -11.274 7.240 4.159 -1.564 -0.538 CAF 1EY 6 1EY CAI CAI C 0 1 N N N 31.695 -9.958 6.464 2.955 -1.401 0.354 CAI 1EY 7 1EY CAK CAK C 0 1 N N N 31.188 -8.807 7.338 1.730 -1.068 -0.500 CAK 1EY 8 1EY CAM CAM C 0 1 N N N 29.792 -8.349 6.905 0.507 -0.902 0.405 CAM 1EY 9 1EY CAO CAO C 0 1 N N N 29.611 -6.841 7.115 -0.718 -0.570 -0.449 CAO 1EY 10 1EY CAQ CAQ C 0 1 N N N 29.644 -6.078 5.786 -1.940 -0.403 0.456 CAQ 1EY 11 1EY CAP CAP C 0 1 N N N 30.205 -4.663 5.974 -3.166 -0.071 -0.397 CAP 1EY 12 1EY CAN CAN C 0 1 N N N 29.798 -3.740 4.821 -4.388 0.095 0.508 CAN 1EY 13 1EY CAL CAL C 0 1 N N N 29.627 -2.294 5.297 -5.613 0.428 -0.346 CAL 1EY 14 1EY CAJ CAJ C 0 1 N N N 30.974 -1.570 5.366 -6.836 0.594 0.560 CAJ 1EY 15 1EY CAH CAH C 0 1 N N N 30.788 -0.076 5.647 -8.043 0.922 -0.281 CAH 1EY 16 1EY OAB OAB O 0 1 N N N 30.632 0.593 4.503 -9.036 0.241 -0.202 OAB 1EY 17 1EY H1 H1 H 0 1 N N N 32.650 -8.707 3.143 8.499 2.214 -1.422 H1 1EY 18 1EY H2 H2 H 0 1 N N N 33.781 -10.099 3.042 6.764 2.564 -1.235 H2 1EY 19 1EY H3 H3 H 0 1 N N N 32.240 -10.125 2.120 7.904 2.993 0.063 H3 1EY 20 1EY H4 H4 H 0 1 N N N 32.505 -10.128 5.176 7.234 0.159 -0.851 H4 1EY 21 1EY H5 H5 H 0 1 N N N 30.963 -10.154 4.253 8.374 0.589 0.446 H5 1EY 22 1EY H6 H6 H 0 1 N N N 32.252 -12.407 3.162 6.366 1.643 1.739 H6 1EY 23 1EY H7 H7 H 0 1 N N N 32.111 -13.870 4.952 4.402 0.291 1.388 H7 1EY 24 1EY H8 H8 H 0 1 N N N 31.750 -13.329 7.344 6.145 -1.025 -0.898 H8 1EY 25 1EY H9 H9 H 0 1 N N N 31.524 -11.229 8.310 4.130 -2.261 -1.363 H9 1EY 26 1EY H10 H10 H 0 1 N N N 32.728 -9.747 6.151 2.777 -2.328 0.898 H10 1EY 27 1EY H11 H11 H 0 1 N N N 31.053 -10.047 5.575 3.135 -0.592 1.062 H11 1EY 28 1EY H12 H12 H 0 1 N N N 31.146 -9.144 8.384 1.907 -0.141 -1.045 H12 1EY 29 1EY H13 H13 H 0 1 N N N 31.885 -7.960 7.254 1.550 -1.877 -1.209 H13 1EY 30 1EY H14 H14 H 0 1 N N N 29.038 -8.887 7.499 0.330 -1.830 0.950 H14 1EY 31 1EY H15 H15 H 0 1 N N N 29.653 -8.582 5.839 0.687 -0.094 1.113 H15 1EY 32 1EY H16 H16 H 0 1 N N N 30.422 -6.471 7.759 -0.541 0.358 -0.993 H16 1EY 33 1EY H17 H17 H 0 1 N N N 28.642 -6.663 7.605 -0.898 -1.378 -1.157 H17 1EY 34 1EY H18 H18 H 0 1 N N N 28.622 -6.009 5.386 -2.118 -1.331 1.001 H18 1EY 35 1EY H19 H19 H 0 1 N N N 30.280 -6.625 5.074 -1.761 0.405 1.165 H19 1EY 36 1EY H20 H20 H 0 1 N N N 31.303 -4.717 6.018 -2.988 0.857 -0.942 H20 1EY 37 1EY H21 H21 H 0 1 N N N 29.820 -4.248 6.917 -3.345 -0.879 -1.106 H21 1EY 38 1EY H22 H22 H 0 1 N N N 28.845 -4.093 4.399 -4.565 -0.832 1.053 H22 1EY 39 1EY H23 H23 H 0 1 N N N 30.577 -3.772 4.045 -4.208 0.904 1.217 H23 1EY 40 1EY H24 H24 H 0 1 N N N 28.969 -1.761 4.595 -5.436 1.355 -0.890 H24 1EY 41 1EY H25 H25 H 0 1 N N N 29.170 -2.297 6.298 -5.793 -0.381 -1.054 H25 1EY 42 1EY H26 H26 H 0 1 N N N 31.579 -2.014 6.171 -7.013 -0.333 1.104 H26 1EY 43 1EY H27 H27 H 0 1 N N N 31.496 -1.692 4.405 -6.656 1.403 1.268 H27 1EY 44 1EY H28 H28 H 0 1 N N N 30.784 0.372 6.630 -8.019 1.766 -0.954 H28 1EY 45 # 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 1EY CAA CAG SING N N 1 1EY CAE CAG SING N N 2 1EY CAE CAC DOUB N Z 3 1EY OAB CAH DOUB N N 4 1EY CAN CAL SING N N 5 1EY CAN CAP SING N N 6 1EY CAC CAD SING N N 7 1EY CAL CAJ SING N N 8 1EY CAJ CAH SING N N 9 1EY CAQ CAP SING N N 10 1EY CAQ CAO SING N N 11 1EY CAI CAF SING N N 12 1EY CAI CAK SING N N 13 1EY CAD CAF DOUB N Z 14 1EY CAM CAO SING N N 15 1EY CAM CAK SING N N 16 1EY CAA H1 SING N N 17 1EY CAA H2 SING N N 18 1EY CAA H3 SING N N 19 1EY CAG H4 SING N N 20 1EY CAG H5 SING N N 21 1EY CAE H6 SING N N 22 1EY CAC H7 SING N N 23 1EY CAD H8 SING N N 24 1EY CAF H9 SING N N 25 1EY CAI H10 SING N N 26 1EY CAI H11 SING N N 27 1EY CAK H12 SING N N 28 1EY CAK H13 SING N N 29 1EY CAM H14 SING N N 30 1EY CAM H15 SING N N 31 1EY CAO H16 SING N N 32 1EY CAO H17 SING N N 33 1EY CAQ H18 SING N N 34 1EY CAQ H19 SING N N 35 1EY CAP H20 SING N N 36 1EY CAP H21 SING N N 37 1EY CAN H22 SING N N 38 1EY CAN H23 SING N N 39 1EY CAL H24 SING N N 40 1EY CAL H25 SING N N 41 1EY CAJ H26 SING N N 42 1EY CAJ H27 SING N N 43 1EY CAH H28 SING N N 44 # 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 1EY SMILES ACDLabs 12.01 O=CCCCCCCCCC/C=C\C=C/CC 1EY InChI InChI 1.03 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,16H,2,7-15H2,1H3/b4-3-,6-5- 1EY InChIKey InChI 1.03 ZTJGMVSDMQAJPE-OUPQRBNQSA-N 1EY SMILES_CANONICAL CACTVS 3.370 CC\C=C/C=C\CCCCCCCCCC=O 1EY SMILES CACTVS 3.370 CCC=CC=CCCCCCCCCCC=O 1EY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC/C=C\C=C/CCCCCCCCCC=O 1EY SMILES "OpenEye OEToolkits" 1.7.6 CCC=CC=CCCCCCCCCCC=O # 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 1EY "SYSTEMATIC NAME" ACDLabs 12.01 "(11Z,13Z)-hexadeca-11,13-dienal" 1EY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(11Z,13Z)-hexadeca-11,13-dienal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1EY "Create component" 2013-01-08 RCSB 1EY "Initial release" 2013-03-06 RCSB #