data_10Y # _chem_comp.id 10Y _chem_comp.name "(9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H30 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-27 _chem_comp.pdbx_modified_date 2012-10-12 _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 294.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 10Y _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 4H6B _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 10Y O1 O1 O 0 1 N N N -12.415 -11.419 -9.394 7.858 0.387 0.985 O1 EOD 1 10Y C1 C1 C 0 1 N N N -13.613 -11.622 -9.059 7.600 1.109 0.051 C1 EOD 2 10Y O2 O2 O 0 1 N N N -14.089 -12.699 -8.589 8.528 1.958 -0.417 O2 EOD 3 10Y C2 C2 C 0 1 N N N -14.584 -10.451 -9.247 6.239 1.050 -0.594 C2 EOD 4 10Y C3 C3 C 0 1 N N N -15.593 -10.807 -10.341 5.381 0.003 0.120 C3 EOD 5 10Y C4 C4 C 0 1 N N N -15.960 -9.540 -11.125 3.999 -0.056 -0.534 C4 EOD 6 10Y C5 C5 C 0 1 N N N -17.051 -9.901 -12.135 3.142 -1.103 0.180 C5 EOD 7 10Y C6 C6 C 0 1 N N N -17.812 -8.637 -12.535 1.760 -1.162 -0.474 C6 EOD 8 10Y C7 C7 C 0 1 N N N -17.287 -8.117 -13.874 0.902 -2.209 0.239 C7 EOD 9 10Y C8 C8 C 0 1 N N N -16.101 -7.185 -13.618 -0.480 -2.268 -0.415 C8 EOD 10 10Y C9 C9 C 0 1 N N N -16.044 -6.113 -14.707 -1.324 -3.299 0.288 C9 EOD 11 10Y C10 C10 C 0 1 N N N -15.650 -6.445 -15.963 -2.514 -2.978 0.734 C10 EOD 12 10Y C11 C11 C 0 1 N N N -15.350 -7.908 -16.274 -3.107 -1.635 0.398 C11 EOD 13 10Y C12 C12 C 0 1 N N R -13.922 -7.998 -16.804 -4.490 -1.830 -0.227 C12 EOD 14 10Y O3 O3 O 0 1 N N N -13.562 -9.311 -17.296 -5.616 -1.287 0.465 O3 EOD 15 10Y C13 C13 C 0 1 N N S -13.800 -8.278 -18.273 -5.232 -0.586 -0.721 C13 EOD 16 10Y C14 C14 C 0 1 N N N -15.097 -8.429 -19.061 -4.540 0.769 -0.555 C14 EOD 17 10Y C15 C15 C 0 1 N N N -14.747 -8.227 -20.534 -5.404 1.850 -1.153 C15 EOD 18 10Y C16 C16 C 0 1 N N N -15.120 -7.081 -21.158 -5.715 2.906 -0.444 C16 EOD 19 10Y C17 C17 C 0 1 N N N -15.993 -6.070 -20.407 -5.076 3.124 0.904 C17 EOD 20 10Y C18 C18 C 0 1 N N N -15.359 -4.682 -20.507 -4.442 4.516 0.948 C18 EOD 21 10Y H1 H1 H 0 1 N N N -13.399 -13.348 -8.523 9.387 1.957 0.026 H1 EOD 22 10Y H2 H2 H 0 1 N N N -14.023 -9.552 -9.542 5.759 2.026 -0.518 H2 EOD 23 10Y H3 H3 H 0 1 N N N -15.116 -10.259 -8.304 6.345 0.778 -1.644 H3 EOD 24 10Y H4 H4 H 0 1 N N N -16.499 -11.230 -9.882 5.861 -0.972 0.044 H4 EOD 25 10Y H5 H5 H 0 1 N N N -15.149 -11.546 -11.024 5.275 0.275 1.170 H5 EOD 26 10Y H6 H6 H 0 1 N N N -15.074 -9.160 -11.654 3.519 0.920 -0.458 H6 EOD 27 10Y H7 H7 H 0 1 N N N -16.333 -8.770 -10.434 4.106 -0.328 -1.584 H7 EOD 28 10Y H8 H8 H 0 1 N N N -17.748 -10.621 -11.681 3.622 -2.079 0.104 H8 EOD 29 10Y H9 H9 H 0 1 N N N -16.591 -10.350 -13.027 3.035 -0.831 1.230 H9 EOD 30 10Y H10 H10 H 0 1 N N N -17.670 -7.866 -11.763 1.280 -0.186 -0.398 H10 EOD 31 10Y H11 H11 H 0 1 N N N -18.883 -8.870 -12.628 1.866 -1.434 -1.524 H11 EOD 32 10Y H12 H12 H 0 1 N N N -18.084 -7.565 -14.393 1.382 -3.185 0.164 H12 EOD 33 10Y H13 H13 H 0 1 N N N -16.962 -8.964 -14.497 0.796 -1.937 1.290 H13 EOD 34 10Y H14 H14 H 0 1 N N N -15.168 -7.768 -13.630 -0.960 -1.292 -0.339 H14 EOD 35 10Y H15 H15 H 0 1 N N N -16.220 -6.703 -12.636 -0.373 -2.540 -1.465 H15 EOD 36 10Y H16 H16 H 0 1 N N N -16.317 -5.094 -14.477 -0.949 -4.303 0.425 H16 EOD 37 10Y H17 H17 H 0 1 N N N -15.551 -5.688 -16.727 -3.069 -3.677 1.343 H17 EOD 38 10Y H18 H18 H 0 1 N N N -16.054 -8.279 -17.034 -3.200 -1.041 1.307 H18 EOD 39 10Y H19 H19 H 0 1 N N N -15.447 -8.511 -15.359 -2.459 -1.118 -0.310 H19 EOD 40 10Y H20 H20 H 0 1 N N N -13.156 -7.370 -16.326 -4.633 -2.759 -0.779 H20 EOD 41 10Y H21 H21 H 0 1 N N N -12.940 -7.843 -18.804 -5.867 -0.689 -1.600 H21 EOD 42 10Y H22 H22 H 0 1 N N N -15.826 -7.671 -18.738 -4.386 0.971 0.504 H22 EOD 43 10Y H23 H23 H 0 1 N N N -15.519 -9.433 -18.907 -3.577 0.750 -1.066 H23 EOD 44 10Y H24 H24 H 0 1 N N N -14.207 -8.990 -21.075 -5.765 1.754 -2.166 H24 EOD 45 10Y H25 H25 H 0 1 N N N -14.805 -6.884 -22.172 -6.430 3.621 -0.824 H25 EOD 46 10Y H26 H26 H 0 1 N N N -16.998 -6.048 -20.855 -5.834 3.046 1.683 H26 EOD 47 10Y H27 H27 H 0 1 N N N -16.069 -6.364 -19.350 -4.307 2.369 1.068 H27 EOD 48 10Y H28 H28 H 0 1 N N N -15.983 -3.954 -19.969 -3.683 4.595 0.169 H28 EOD 49 10Y H29 H29 H 0 1 N N N -14.354 -4.705 -20.060 -5.210 5.271 0.784 H29 EOD 50 10Y H30 H30 H 0 1 N N N -15.283 -4.389 -21.565 -3.979 4.674 1.922 H30 EOD 51 # 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 10Y C16 C15 DOUB N Z 1 10Y C16 C17 SING N N 2 10Y C15 C14 SING N N 3 10Y C18 C17 SING N N 4 10Y C14 C13 SING N N 5 10Y C13 O3 SING N N 6 10Y C13 C12 SING N N 7 10Y O3 C12 SING N N 8 10Y C12 C11 SING N N 9 10Y C11 C10 SING N N 10 10Y C10 C9 DOUB N Z 11 10Y C9 C8 SING N N 12 10Y C7 C8 SING N N 13 10Y C7 C6 SING N N 14 10Y C6 C5 SING N N 15 10Y C5 C4 SING N N 16 10Y C4 C3 SING N N 17 10Y C3 C2 SING N N 18 10Y O1 C1 DOUB N N 19 10Y C2 C1 SING N N 20 10Y C1 O2 SING N N 21 10Y O2 H1 SING N N 22 10Y C2 H2 SING N N 23 10Y C2 H3 SING N N 24 10Y C3 H4 SING N N 25 10Y C3 H5 SING N N 26 10Y C4 H6 SING N N 27 10Y C4 H7 SING N N 28 10Y C5 H8 SING N N 29 10Y C5 H9 SING N N 30 10Y C6 H10 SING N N 31 10Y C6 H11 SING N N 32 10Y C7 H12 SING N N 33 10Y C7 H13 SING N N 34 10Y C8 H14 SING N N 35 10Y C8 H15 SING N N 36 10Y C9 H16 SING N N 37 10Y C10 H17 SING N N 38 10Y C11 H18 SING N N 39 10Y C11 H19 SING N N 40 10Y C12 H20 SING N N 41 10Y C13 H21 SING N N 42 10Y C14 H22 SING N N 43 10Y C14 H23 SING N N 44 10Y C15 H24 SING N N 45 10Y C16 H25 SING N N 46 10Y C17 H26 SING N N 47 10Y C17 H27 SING N N 48 10Y C18 H28 SING N N 49 10Y C18 H29 SING N N 50 10Y C18 H30 SING N N 51 # 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 10Y SMILES ACDLabs 12.01 "O=C(O)CCCCCCC/C=C\CC1OC1C\C=C/CC" 10Y InChI InChI 1.03 "InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-/t16-,17+/m0/s1" 10Y InChIKey InChI 1.03 BKKGUKSHPCTUGE-ZQCGFPFMSA-N 10Y SMILES_CANONICAL CACTVS 3.370 "CC\C=C/C[C@@H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O" 10Y SMILES CACTVS 3.370 "CCC=CC[CH]1O[CH]1CC=CCCCCCCCC(O)=O" 10Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC/C=C\C[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O" 10Y SMILES "OpenEye OEToolkits" 1.7.6 "CCC=CCC1C(O1)CC=CCCCCCCCC(=O)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 10Y "SYSTEMATIC NAME" ACDLabs 12.01 "(9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid" 10Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(Z)-11-[(2R,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 10Y "Create component" 2012-09-27 RCSB 10Y "Initial release" 2012-10-12 RCSB #