data_E7Y # _chem_comp.id E7Y _chem_comp.name "(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H37 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-arachidonoylethanolamine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 347.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7Y _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 6BTI _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 E7Y C10 C1 C 0 1 N N N 12.146 5.295 -5.067 -6.372 0.272 -0.776 C10 E7Y 1 E7Y C11 C2 C 0 1 N N N 17.211 7.101 -5.714 -1.194 -2.703 -1.095 C11 E7Y 2 E7Y C12 C3 C 0 1 N N N 17.917 6.103 -6.637 -0.680 -2.210 0.233 C12 E7Y 3 E7Y C13 C4 C 0 1 N N N 17.904 4.698 -6.030 0.321 -3.194 0.781 C13 E7Y 4 E7Y C15 C5 C 0 1 N N N 20.399 4.358 -6.244 1.836 -1.315 1.147 C15 E7Y 5 E7Y C16 C6 C 0 1 N N N 20.987 3.404 -7.290 2.380 -0.930 2.499 C16 E7Y 6 E7Y C19 C7 C 0 1 N N N 21.654 5.393 -10.345 4.528 1.658 1.488 C19 E7Y 7 E7Y C21 C8 C 0 1 N N N 19.882 7.168 -10.062 6.802 1.154 0.758 C21 E7Y 8 E7Y C22 C9 C 0 1 N N N 18.690 7.610 -10.911 7.462 1.781 -0.472 C22 E7Y 9 E7Y C23 C10 C 0 1 N N N 17.726 8.509 -10.147 8.531 0.832 -1.017 C23 E7Y 10 E7Y C25 C11 C 0 1 N N N 15.427 7.823 -11.065 10.260 0.510 -2.792 C25 E7Y 11 E7Y C18 C12 C 0 1 N N N 21.859 5.224 -8.837 4.214 0.192 1.342 C18 E7Y 12 E7Y C20 C13 C 0 1 N N N 20.796 6.252 -10.875 5.750 2.089 1.295 C20 E7Y 13 E7Y N01 N1 N 0 1 N N N 11.315 6.435 -4.736 -7.326 0.927 -0.086 N01 E7Y 14 E7Y O02 O1 O 0 1 N N N 11.672 4.210 -5.042 -6.287 0.413 -1.978 O02 E7Y 15 E7Y C03 C14 C 0 1 N N N 9.920 6.240 -4.376 -8.262 1.809 -0.788 C03 E7Y 16 E7Y C04 C15 C 0 1 N N N 9.017 6.378 -5.609 -9.236 2.424 0.219 C04 E7Y 17 E7Y O05 O2 O 0 1 N N N 7.690 6.164 -5.207 -8.519 3.272 1.119 O05 E7Y 18 E7Y C06 C16 C 0 1 N N N 15.950 7.461 -5.855 -2.484 -2.759 -1.317 C06 E7Y 19 E7Y C07 C17 C 0 1 N N N 15.068 6.905 -6.965 -3.447 -2.158 -0.326 C07 E7Y 20 E7Y C08 C18 C 0 1 N N N 13.650 6.681 -6.464 -4.428 -1.241 -1.060 C08 E7Y 21 E7Y C09 C19 C 0 1 N N N 13.598 5.552 -5.445 -5.405 -0.631 -0.053 C09 E7Y 22 E7Y C14 C20 C 0 1 N N N 18.984 3.941 -5.857 1.514 -2.787 1.136 C14 E7Y 23 E7Y C17 C21 C 0 1 N N N 21.607 3.776 -8.399 3.526 -0.302 2.588 C17 E7Y 24 E7Y C24 C22 C 0 1 N N N 16.498 8.915 -10.964 9.191 1.459 -2.247 C24 E7Y 25 E7Y H1 H1 H 0 1 N N N 17.777 7.534 -4.903 -0.500 -3.011 -1.862 H1 E7Y 26 E7Y H2 H2 H 0 1 N N N 18.959 6.423 -6.784 -0.199 -1.240 0.099 H2 E7Y 27 E7Y H3 H3 H 0 1 N N N 17.400 6.081 -7.608 -1.511 -2.110 0.931 H3 E7Y 28 E7Y H4 H4 H 0 1 N N N 16.952 4.293 -5.721 0.053 -4.236 0.883 H4 E7Y 29 E7Y H5 H5 H 0 1 N N N 21.036 4.345 -5.347 0.929 -0.744 0.945 H5 E7Y 30 E7Y H6 H6 H 0 1 N N N 20.373 5.376 -6.660 2.580 -1.099 0.381 H6 E7Y 31 E7Y H7 H7 H 0 1 N N N 20.888 2.344 -7.108 1.826 -1.173 3.393 H7 E7Y 32 E7Y H8 H8 H 0 1 N N N 22.240 4.779 -11.012 3.746 2.354 1.753 H8 E7Y 33 E7Y H9 H9 H 0 1 N N N 20.448 8.055 -9.741 6.339 0.208 0.479 H9 E7Y 34 E7Y H10 H10 H 0 1 N N N 19.517 6.626 -9.177 7.557 0.977 1.525 H10 E7Y 35 E7Y H11 H11 H 0 1 N N N 18.146 6.715 -11.247 6.708 1.958 -1.238 H11 E7Y 36 E7Y H12 H12 H 0 1 N N N 19.066 8.160 -11.786 7.925 2.728 -0.192 H12 E7Y 37 E7Y H13 H13 H 0 1 N N N 18.263 9.421 -9.847 9.285 0.655 -0.250 H13 E7Y 38 E7Y H14 H14 H 0 1 N N N 17.386 7.972 -9.249 8.068 -0.114 -1.296 H14 E7Y 39 E7Y H15 H15 H 0 1 N N N 14.582 8.192 -11.665 10.730 0.957 -3.668 H15 E7Y 40 E7Y H16 H16 H 0 1 N N N 15.857 6.932 -11.546 11.014 0.333 -2.026 H16 E7Y 41 E7Y H17 H17 H 0 1 N N N 15.074 7.561 -10.057 9.797 -0.436 -3.072 H17 E7Y 42 E7Y H18 H18 H 0 1 N N N 22.893 5.500 -8.583 3.560 0.044 0.483 H18 E7Y 43 E7Y H19 H19 H 0 1 N N N 21.161 5.886 -8.304 5.140 -0.365 1.193 H19 E7Y 44 E7Y H20 H20 H 0 1 N N N 20.739 6.309 -11.952 6.003 3.115 1.520 H20 E7Y 45 E7Y H21 H21 H 0 1 N N N 11.702 7.357 -4.755 -7.394 0.814 0.875 H21 E7Y 46 E7Y H22 H22 H 0 1 N N N 9.631 6.995 -3.630 -7.708 2.603 -1.288 H22 E7Y 47 E7Y H23 H23 H 0 1 N N N 9.795 5.235 -3.948 -8.819 1.234 -1.527 H23 E7Y 48 E7Y H24 H24 H 0 1 N N N 9.302 5.631 -6.365 -9.987 3.010 -0.312 H24 E7Y 49 E7Y H25 H25 H 0 1 N N N 9.119 7.387 -6.034 -9.726 1.630 0.782 H25 E7Y 50 E7Y H26 H26 H 0 1 N N N 7.114 6.245 -5.958 -9.075 3.697 1.786 H26 E7Y 51 E7Y H27 H27 H 0 1 N N N 15.529 8.173 -5.161 -2.857 -3.236 -2.212 H27 E7Y 52 E7Y H28 H28 H 0 1 N N N 15.484 5.947 -7.311 -3.998 -2.954 0.174 H28 E7Y 53 E7Y H29 H29 H 0 1 N N N 15.047 7.619 -7.801 -2.893 -1.579 0.413 H29 E7Y 54 E7Y H30 H30 H 0 1 N N N 13.285 7.606 -5.993 -3.877 -0.445 -1.560 H30 E7Y 55 E7Y H31 H31 H 0 1 N N N 13.004 6.424 -7.317 -4.982 -1.819 -1.799 H31 E7Y 56 E7Y H32 H32 H 0 1 N N N 14.033 4.641 -5.881 -4.851 -0.052 0.686 H32 E7Y 57 E7Y H33 H33 H 0 1 N N N 14.168 5.837 -4.548 -5.956 -1.427 0.447 H33 E7Y 58 E7Y H34 H34 H 0 1 N N N 18.850 2.966 -5.413 2.268 -3.507 1.419 H34 E7Y 59 E7Y H35 H35 H 0 1 N N N 21.966 2.993 -9.051 3.977 -0.137 3.556 H35 E7Y 60 E7Y H36 H36 H 0 1 N N N 16.829 9.170 -11.982 8.437 1.636 -3.013 H36 E7Y 61 E7Y H37 H37 H 0 1 N N N 16.046 9.800 -10.492 9.654 2.406 -1.967 H37 E7Y 62 # # 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 E7Y C25 C24 SING N N 1 E7Y C24 C23 SING N N 2 E7Y C22 C23 SING N N 3 E7Y C22 C21 SING N N 4 E7Y C20 C19 DOUB N Z 5 E7Y C20 C21 SING N N 6 E7Y C19 C18 SING N N 7 E7Y C18 C17 SING N N 8 E7Y C17 C16 DOUB N Z 9 E7Y C16 C15 SING N N 10 E7Y C07 C08 SING N N 11 E7Y C07 C06 SING N N 12 E7Y C12 C13 SING N N 13 E7Y C12 C11 SING N N 14 E7Y C08 C09 SING N N 15 E7Y C15 C14 SING N N 16 E7Y C13 C14 DOUB N Z 17 E7Y C06 C11 DOUB N Z 18 E7Y C04 O05 SING N N 19 E7Y C04 C03 SING N N 20 E7Y C09 C10 SING N N 21 E7Y C10 O02 DOUB N N 22 E7Y C10 N01 SING N N 23 E7Y N01 C03 SING N N 24 E7Y C11 H1 SING N N 25 E7Y C12 H2 SING N N 26 E7Y C12 H3 SING N N 27 E7Y C13 H4 SING N N 28 E7Y C15 H5 SING N N 29 E7Y C15 H6 SING N N 30 E7Y C16 H7 SING N N 31 E7Y C19 H8 SING N N 32 E7Y C21 H9 SING N N 33 E7Y C21 H10 SING N N 34 E7Y C22 H11 SING N N 35 E7Y C22 H12 SING N N 36 E7Y C23 H13 SING N N 37 E7Y C23 H14 SING N N 38 E7Y C25 H15 SING N N 39 E7Y C25 H16 SING N N 40 E7Y C25 H17 SING N N 41 E7Y C18 H18 SING N N 42 E7Y C18 H19 SING N N 43 E7Y C20 H20 SING N N 44 E7Y N01 H21 SING N N 45 E7Y C03 H22 SING N N 46 E7Y C03 H23 SING N N 47 E7Y C04 H24 SING N N 48 E7Y C04 H25 SING N N 49 E7Y O05 H26 SING N N 50 E7Y C06 H27 SING N N 51 E7Y C07 H28 SING N N 52 E7Y C07 H29 SING N N 53 E7Y C08 H30 SING N N 54 E7Y C08 H31 SING N N 55 E7Y C09 H32 SING N N 56 E7Y C09 H33 SING N N 57 E7Y C14 H34 SING N N 58 E7Y C17 H35 SING N N 59 E7Y C24 H36 SING N N 60 E7Y C24 H37 SING N N 61 # # 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 E7Y SMILES ACDLabs 12.01 "C(=O)(NCCO)CCC[C@H]=CC\C=C/C[C@H]=CC[C@H]=CCCCCC" E7Y InChI InChI 1.03 "InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-" E7Y InChIKey InChI 1.03 LGEQQWMQCRIYKG-DOFZRALJSA-N E7Y SMILES_CANONICAL CACTVS 3.385 "CCCCC\C=C/C/C=C\C\C=C/C\C=C/CCCC(=O)NCCO" E7Y SMILES CACTVS 3.385 "CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO" E7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO" E7Y SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO" # # 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 E7Y "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide" E7Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E7Y "Create component" 2017-12-07 RCSB E7Y "Initial release" 2018-12-12 RCSB E7Y "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E7Y _pdbx_chem_comp_synonyms.name N-arachidonoylethanolamine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##