data_EWM # _chem_comp.id EWM _chem_comp.name "N-[(3S)-2-oxooxolan-3-yl]dodecanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H29 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-06 _chem_comp.pdbx_modified_date 2018-02-23 _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 283.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EWM _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 6CC0 _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 EWM O9 O1 O 0 1 N N N -45.151 8.352 8.138 -2.995 -0.511 1.191 O9 EWM 1 EWM C8 C1 C 0 1 N N N -44.950 7.710 9.154 -3.051 0.292 0.284 C8 EWM 2 EWM N7 N1 N 0 1 N N N -44.482 8.378 10.338 -4.246 0.748 -0.139 N7 EWM 3 EWM C1 C2 C 0 1 N N S -44.244 9.834 10.382 -5.478 0.274 0.496 C1 EWM 4 EWM C5 C3 C 0 1 N N N -44.256 10.452 11.788 -6.606 1.316 0.329 C5 EWM 5 EWM C4 C4 C 0 1 N N N -43.318 11.656 11.667 -7.680 0.543 -0.466 C4 EWM 6 EWM OAP O2 O 0 1 N N N -42.388 11.328 10.678 -7.332 -0.865 -0.302 OAP EWM 7 EWM C2 C5 C 0 1 N N N -42.796 10.199 10.040 -5.994 -0.964 -0.208 C2 EWM 8 EWM O6 O3 O 0 1 N N N -42.010 9.632 9.308 -5.320 -1.880 -0.616 O6 EWM 9 EWM C10 C6 C 0 1 N N N -45.160 6.233 9.192 -1.783 0.784 -0.366 C10 EWM 10 EWM C11 C7 C 0 1 N N N -44.006 5.480 8.548 -0.577 0.120 0.301 C11 EWM 11 EWM C13 C8 C 0 1 N N N -44.073 3.962 8.794 0.710 0.620 -0.358 C13 EWM 12 EWM C14 C9 C 0 1 N N N -45.380 3.317 8.216 1.916 -0.044 0.309 C14 EWM 13 EWM C15 C10 C 0 1 N N N -45.513 1.832 8.490 3.203 0.456 -0.351 C15 EWM 14 EWM C16 C11 C 0 1 N N N -46.937 1.361 8.324 4.409 -0.208 0.316 C16 EWM 15 EWM C17 C12 C 0 1 N N N -47.381 0.279 9.335 5.696 0.292 -0.343 C17 EWM 16 EWM C18 C13 C 0 1 N N N -48.920 0.260 9.519 6.902 -0.372 0.324 C18 EWM 17 EWM C19 C14 C 0 1 N N N -49.356 -0.130 10.943 8.189 0.127 -0.336 C19 EWM 18 EWM C20 C15 C 0 1 N N N -50.613 0.601 11.380 9.395 -0.536 0.331 C20 EWM 19 EWM C21 C16 C 0 1 N N N -50.296 1.429 12.582 10.682 -0.037 -0.329 C21 EWM 20 EWM H1 H1 H 0 1 N N N -44.312 7.837 11.161 -4.291 1.390 -0.865 H1 EWM 21 EWM H2 H2 H 0 1 N N N -44.941 10.371 9.722 -5.305 0.068 1.553 H2 EWM 22 EWM H3 H3 H 0 1 N N N -45.271 10.773 12.066 -6.993 1.625 1.300 H3 EWM 23 EWM H4 H4 H 0 1 N N N -43.880 9.736 12.534 -6.253 2.180 -0.235 H4 EWM 24 EWM H5 H5 H 0 1 N N N -42.808 11.840 12.624 -8.670 0.739 -0.054 H5 EWM 25 EWM H6 H6 H 0 1 N N N -43.884 12.553 11.375 -7.647 0.823 -1.519 H6 EWM 26 EWM H7 H7 H 0 1 N N N -46.088 5.992 8.652 -1.797 0.532 -1.426 H7 EWM 27 EWM H8 H8 H 0 1 N N N -45.252 5.914 10.241 -1.713 1.866 -0.251 H8 EWM 28 EWM H9 H9 H 0 1 N N N -43.062 5.862 8.963 -0.564 0.373 1.362 H9 EWM 29 EWM H10 H10 H 0 1 N N N -44.030 5.662 7.463 -0.648 -0.961 0.186 H10 EWM 30 EWM H11 H11 H 0 1 N N N -44.039 3.778 9.878 0.696 0.367 -1.418 H11 EWM 31 EWM H12 H12 H 0 1 N N N -43.204 3.488 8.314 0.780 1.702 -0.243 H12 EWM 32 EWM H13 H13 H 0 1 N N N -45.387 3.469 7.127 1.929 0.209 1.369 H13 EWM 33 EWM H14 H14 H 0 1 N N N -46.245 3.829 8.663 1.845 -1.125 0.194 H14 EWM 34 EWM H15 H15 H 0 1 N N N -44.871 1.281 7.788 3.189 0.203 -1.411 H15 EWM 35 EWM H16 H16 H 0 1 N N N -45.188 1.629 9.521 3.274 1.537 -0.236 H16 EWM 36 EWM H17 H17 H 0 1 N N N -47.601 2.230 8.439 4.422 0.045 1.377 H17 EWM 37 EWM H18 H18 H 0 1 N N N -47.045 0.948 7.310 4.338 -1.290 0.201 H18 EWM 38 EWM H19 H19 H 0 1 N N N -47.054 -0.706 8.969 5.682 0.039 -1.404 H19 EWM 39 EWM H20 H20 H 0 1 N N N -46.909 0.485 10.307 5.767 1.373 -0.229 H20 EWM 40 EWM H21 H21 H 0 1 N N N -49.311 1.264 9.296 6.916 -0.120 1.384 H21 EWM 41 EWM H22 H22 H 0 1 N N N -49.348 -0.466 8.811 6.831 -1.454 0.209 H22 EWM 42 EWM H23 H23 H 0 1 N N N -49.549 -1.213 10.970 8.175 -0.125 -1.396 H23 EWM 43 EWM H24 H24 H 0 1 N N N -48.543 0.115 11.642 8.260 1.209 -0.221 H24 EWM 44 EWM H25 H25 H 0 1 N N N -50.964 1.251 10.565 9.408 -0.284 1.391 H25 EWM 45 EWM H26 H26 H 0 1 N N N -51.397 -0.129 11.630 9.324 -1.618 0.216 H26 EWM 46 EWM H27 H27 H 0 1 N N N -51.200 1.964 12.908 10.668 -0.289 -1.389 H27 EWM 47 EWM H28 H28 H 0 1 N N N -49.943 0.776 13.394 10.753 1.045 -0.214 H28 EWM 48 EWM H29 H29 H 0 1 N N N -49.511 2.157 12.329 11.541 -0.510 0.147 H29 EWM 49 # 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 EWM O9 C8 DOUB N N 1 EWM C14 C15 SING N N 2 EWM C14 C13 SING N N 3 EWM C16 C15 SING N N 4 EWM C16 C17 SING N N 5 EWM C11 C13 SING N N 6 EWM C11 C10 SING N N 7 EWM C8 C10 SING N N 8 EWM C8 N7 SING N N 9 EWM O6 C2 DOUB N N 10 EWM C17 C18 SING N N 11 EWM C18 C19 SING N N 12 EWM C2 C1 SING N N 13 EWM C2 OAP SING N N 14 EWM N7 C1 SING N N 15 EWM C1 C5 SING N N 16 EWM OAP C4 SING N N 17 EWM C19 C20 SING N N 18 EWM C20 C21 SING N N 19 EWM C4 C5 SING N N 20 EWM N7 H1 SING N N 21 EWM C1 H2 SING N N 22 EWM C5 H3 SING N N 23 EWM C5 H4 SING N N 24 EWM C4 H5 SING N N 25 EWM C4 H6 SING N N 26 EWM C10 H7 SING N N 27 EWM C10 H8 SING N N 28 EWM C11 H9 SING N N 29 EWM C11 H10 SING N N 30 EWM C13 H11 SING N N 31 EWM C13 H12 SING N N 32 EWM C14 H13 SING N N 33 EWM C14 H14 SING N N 34 EWM C15 H15 SING N N 35 EWM C15 H16 SING N N 36 EWM C16 H17 SING N N 37 EWM C16 H18 SING N N 38 EWM C17 H19 SING N N 39 EWM C17 H20 SING N N 40 EWM C18 H21 SING N N 41 EWM C18 H22 SING N N 42 EWM C19 H23 SING N N 43 EWM C19 H24 SING N N 44 EWM C20 H25 SING N N 45 EWM C20 H26 SING N N 46 EWM C21 H27 SING N N 47 EWM C21 H28 SING N N 48 EWM C21 H29 SING N N 49 # 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 EWM SMILES ACDLabs 12.01 "O=C(CCCCCCCCCCC)NC1CCOC1=O" EWM InChI InChI 1.03 "InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1" EWM InChIKey InChI 1.03 WILLZMOKUUPJSL-AWEZNQCLSA-N EWM SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O" EWM SMILES CACTVS 3.385 "CCCCCCCCCCCC(=O)N[CH]1CCOC1=O" EWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O" EWM SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCC(=O)NC1CCOC1=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 EWM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3S)-2-oxooxolan-3-yl]dodecanamide" EWM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(3~{S})-2-oxidanylideneoxolan-3-yl]dodecanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EWM "Create component" 2018-02-06 RCSB EWM "Initial release" 2018-02-28 RCSB #