data_5YM # _chem_comp.id 5YM _chem_comp.name "(Z)-N-(2-hydroxyethyl)octadec-9-enamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H39 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2021-08-25 _chem_comp.pdbx_modified_date 2022-05-13 _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 325.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5YM _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 7V7W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 5YM C13 C1 C 0 1 N N N 17.646 12.433 25.373 -0.742 -1.259 0.549 C13 5YM 1 5YM C12 C2 C 0 1 N N N 16.301 11.766 25.196 0.166 -2.428 0.159 C12 5YM 2 5YM C11 C3 C 0 1 N N N 16.023 11.250 23.808 1.599 -2.132 0.607 C11 5YM 3 5YM C10 C4 C 0 1 N N N 15.068 10.120 23.975 2.493 -3.283 0.223 C10 5YM 4 5YM C14 C5 C 0 1 N N N 17.957 12.489 26.849 -2.174 -1.555 0.101 C14 5YM 5 5YM C15 C6 C 0 1 N N N 18.868 13.634 27.178 -3.082 -0.387 0.491 C15 5YM 6 5YM C21 C7 C 0 1 N N N 22.984 12.136 31.427 -9.185 0.807 -0.198 C21 5YM 7 5YM C16 C8 C 0 1 N N N 19.513 13.384 28.523 -4.515 -0.682 0.043 C16 5YM 8 5YM C17 C9 C 0 1 N N N 21.008 13.626 28.495 -5.423 0.486 0.434 C17 5YM 9 5YM C18 C10 C 0 1 N N N 21.714 13.582 29.830 -6.834 0.195 -0.008 C18 5YM 10 5YM C22 C11 C 0 1 N N N 24.266 12.918 31.376 -10.092 1.975 0.193 C22 5YM 11 5YM C01 C12 C 0 1 N N N 18.431 3.603 18.608 11.230 3.295 0.405 C01 5YM 12 5YM C02 C13 C 0 1 N N N 17.703 4.296 19.724 9.783 3.136 -0.065 C02 5YM 13 5YM C03 C14 C 0 1 N N N 18.139 5.723 19.811 9.318 1.701 0.191 C03 5YM 14 5YM C04 C15 C 0 1 N N N 16.998 6.568 20.232 7.871 1.542 -0.280 C04 5YM 15 5YM C05 C16 C 0 1 N N N 16.656 7.553 19.156 7.407 0.106 -0.024 C05 5YM 16 5YM C06 C17 C 0 1 N N N 15.707 8.563 19.718 5.959 -0.053 -0.494 C06 5YM 17 5YM C07 C18 C 0 1 N N N 15.954 8.788 21.151 5.495 -1.488 -0.239 C07 5YM 18 5YM C08 C19 C 0 1 N N N 15.082 9.885 21.605 4.048 -1.647 -0.709 C08 5YM 19 5YM C09 C20 C 0 1 N N N 14.629 9.482 22.953 3.590 -3.060 -0.457 C09 5YM 20 5YM N20 N1 N 0 1 N N N 22.240 12.304 30.248 -7.813 1.089 0.231 N20 5YM 21 5YM O19 O1 O 0 1 N N N 21.838 14.574 30.458 -7.089 -0.845 -0.578 O19 5YM 22 5YM O23 O2 O 0 1 N N N 24.948 12.612 30.236 -9.703 3.143 -0.532 O23 5YM 23 5YM H1 H1 H 0 1 N N N 18.421 11.852 24.851 -0.719 -1.128 1.631 H1 5YM 24 5YM H2 H2 H 0 1 N N N 17.613 13.452 24.961 -0.390 -0.348 0.065 H2 5YM 25 5YM H3 H3 H 0 1 N N N 15.521 12.499 25.450 -0.186 -3.338 0.643 H3 5YM 26 5YM H4 H4 H 0 1 N N N 16.247 10.917 25.893 0.144 -2.559 -0.923 H4 5YM 27 5YM H5 H5 H 0 1 N N N 16.953 10.898 23.337 1.950 -1.221 0.123 H5 5YM 28 5YM H6 H6 H 0 1 N N N 15.575 12.041 23.189 1.621 -2.000 1.689 H6 5YM 29 5YM H7 H7 H 0 1 N N N 14.742 9.835 24.965 2.229 -4.290 0.508 H7 5YM 30 5YM H8 H8 H 0 1 N N N 17.017 12.609 27.408 -2.197 -1.687 -0.981 H8 5YM 31 5YM H9 H9 H 0 1 N N N 18.444 11.549 27.147 -2.526 -2.466 0.586 H9 5YM 32 5YM H10 H10 H 0 1 N N N 19.647 13.718 26.406 -3.060 -0.255 1.573 H10 5YM 33 5YM H11 H11 H 0 1 N N N 18.287 14.567 27.216 -2.731 0.524 0.007 H11 5YM 34 5YM H12 H12 H 0 1 N N N 22.385 12.484 32.282 -9.536 -0.104 0.287 H12 5YM 35 5YM H13 H13 H 0 1 N N N 23.219 11.069 31.554 -9.207 0.675 -1.280 H13 5YM 36 5YM H14 H14 H 0 1 N N N 19.059 14.058 29.264 -4.537 -0.814 -1.038 H14 5YM 37 5YM H15 H15 H 0 1 N N N 19.329 12.340 28.816 -4.867 -1.593 0.528 H15 5YM 38 5YM H16 H16 H 0 1 N N N 21.461 12.858 27.850 -5.400 0.618 1.515 H16 5YM 39 5YM H17 H17 H 0 1 N N N 21.179 14.620 28.057 -5.071 1.397 -0.051 H17 5YM 40 5YM H18 H18 H 0 1 N N N 24.884 12.664 32.250 -11.127 1.727 -0.046 H18 5YM 41 5YM H19 H19 H 0 1 N N N 24.038 13.994 31.388 -10.002 2.164 1.262 H19 5YM 42 5YM H20 H20 H 0 1 N N N 18.104 2.554 18.552 11.869 2.603 -0.144 H20 5YM 43 5YM H21 H21 H 0 1 N N N 18.209 4.108 17.656 11.561 4.317 0.223 H21 5YM 44 5YM H22 H22 H 0 1 N N N 19.514 3.640 18.798 11.292 3.077 1.472 H22 5YM 45 5YM H23 H23 H 0 1 N N N 16.621 4.257 19.532 9.144 3.828 0.485 H23 5YM 46 5YM H24 H24 H 0 1 N N N 17.926 3.789 20.674 9.721 3.353 -1.131 H24 5YM 47 5YM H25 H25 H 0 1 N N N 18.952 5.813 20.547 9.957 1.009 -0.359 H25 5YM 48 5YM H26 H26 H 0 1 N N N 18.497 6.057 18.826 9.380 1.483 1.257 H26 5YM 49 5YM H27 H27 H 0 1 N N N 17.268 7.112 21.149 7.233 2.233 0.270 H27 5YM 50 5YM H28 H28 H 0 1 N N N 16.125 5.928 20.429 7.810 1.759 -1.346 H28 5YM 51 5YM H29 H29 H 0 1 N N N 16.183 7.030 18.311 8.045 -0.585 -0.573 H29 5YM 52 5YM H30 H30 H 0 1 N N N 17.571 8.056 18.810 7.468 -0.111 1.042 H30 5YM 53 5YM H31 H31 H 0 1 N N N 15.834 9.513 19.179 5.321 0.639 0.055 H31 5YM 54 5YM H32 H32 H 0 1 N N N 14.677 8.200 19.584 5.898 0.165 -1.561 H32 5YM 55 5YM H33 H33 H 0 1 N N N 15.725 7.873 21.716 6.133 -2.180 -0.788 H33 5YM 56 5YM H34 H34 H 0 1 N N N 17.008 9.061 21.308 5.556 -1.705 0.827 H34 5YM 57 5YM H35 H35 H 0 1 N N N 15.643 10.830 21.652 3.409 -0.955 -0.160 H35 5YM 58 5YM H36 H36 H 0 1 N N N 14.223 10.002 20.928 3.986 -1.429 -1.775 H36 5YM 59 5YM H37 H37 H 0 1 N N N 13.938 8.661 23.076 4.167 -3.891 -0.838 H37 5YM 60 5YM H38 H38 H 0 1 N N N 22.067 11.504 29.673 -7.609 1.921 0.688 H38 5YM 61 5YM H39 H39 H 0 1 N N N 25.758 13.108 30.208 -10.237 3.925 -0.334 H39 5YM 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 5YM C01 C02 SING N N 1 5YM C05 C06 SING N N 2 5YM C05 C04 SING N N 3 5YM C06 C07 SING N N 4 5YM C02 C03 SING N N 5 5YM C03 C04 SING N N 6 5YM C07 C08 SING N N 7 5YM C08 C09 SING N N 8 5YM C09 C10 DOUB N Z 9 5YM C11 C10 SING N N 10 5YM C11 C12 SING N N 11 5YM C12 C13 SING N N 12 5YM C13 C14 SING N N 13 5YM C14 C15 SING N N 14 5YM C15 C16 SING N N 15 5YM C17 C16 SING N N 16 5YM C17 C18 SING N N 17 5YM C18 N20 SING N N 18 5YM C18 O19 DOUB N N 19 5YM O23 C22 SING N N 20 5YM N20 C21 SING N N 21 5YM C22 C21 SING N N 22 5YM C13 H1 SING N N 23 5YM C13 H2 SING N N 24 5YM C12 H3 SING N N 25 5YM C12 H4 SING N N 26 5YM C11 H5 SING N N 27 5YM C11 H6 SING N N 28 5YM C10 H7 SING N N 29 5YM C14 H8 SING N N 30 5YM C14 H9 SING N N 31 5YM C15 H10 SING N N 32 5YM C15 H11 SING N N 33 5YM C21 H12 SING N N 34 5YM C21 H13 SING N N 35 5YM C16 H14 SING N N 36 5YM C16 H15 SING N N 37 5YM C17 H16 SING N N 38 5YM C17 H17 SING N N 39 5YM C22 H18 SING N N 40 5YM C22 H19 SING N N 41 5YM C01 H20 SING N N 42 5YM C01 H21 SING N N 43 5YM C01 H22 SING N N 44 5YM C02 H23 SING N N 45 5YM C02 H24 SING N N 46 5YM C03 H25 SING N N 47 5YM C03 H26 SING N N 48 5YM C04 H27 SING N N 49 5YM C04 H28 SING N N 50 5YM C05 H29 SING N N 51 5YM C05 H30 SING N N 52 5YM C06 H31 SING N N 53 5YM C06 H32 SING N N 54 5YM C07 H33 SING N N 55 5YM C07 H34 SING N N 56 5YM C08 H35 SING N N 57 5YM C08 H36 SING N N 58 5YM C09 H37 SING N N 59 5YM N20 H38 SING N N 60 5YM O23 H39 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 5YM InChI InChI 1.03 "InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-" 5YM InChIKey InChI 1.03 BOWVQLFMWHZBEF-KTKRTIGZSA-N 5YM SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC\C=C/CCCCCCCC(=O)NCCO" 5YM SMILES CACTVS 3.385 "CCCCCCCCC=CCCCCCCCC(=O)NCCO" 5YM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC/C=C\CCCCCCCC(=O)NCCO" 5YM SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCC=CCCCCCCCC(=O)NCCO" # _pdbx_chem_comp_identifier.comp_id 5YM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(~{Z})-~{N}-(2-hydroxyethyl)octadec-9-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5YM "Create component" 2021-08-25 PDBJ 5YM "Initial release" 2022-05-18 RCSB ##