data_EVY # _chem_comp.id EVY _chem_comp.name "(2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H37 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-05 _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 339.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EVY _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 6CBQ _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 EVY C19 C1 C 0 1 N N N 9.962 -39.793 -4.170 8.019 -3.421 0.520 C19 EVY 1 EVY C18 C2 C 0 1 N N N 10.908 -39.691 -2.988 6.629 -3.658 -0.073 C18 EVY 2 EVY C17 C3 C 0 1 N N N 10.688 -40.817 -1.981 5.685 -2.543 0.380 C17 EVY 3 EVY C16 C4 C 0 1 N N N 9.568 -40.499 -0.986 4.294 -2.780 -0.213 C16 EVY 4 EVY C15 C5 C 0 1 N N N 9.202 -41.702 -0.112 3.350 -1.665 0.240 C15 EVY 5 EVY C14 C6 C 0 1 N N N 7.764 -41.665 0.438 1.959 -1.902 -0.353 C14 EVY 6 EVY C13 C7 C 0 1 N N N 6.734 -42.031 -0.635 1.015 -0.787 0.100 C13 EVY 7 EVY C11 C8 C 0 1 N N N 5.639 -43.020 -0.195 -0.376 -1.024 -0.493 C11 EVY 8 EVY C10 C9 C 0 1 N N S 5.134 -42.844 1.247 -1.320 0.091 -0.040 C10 EVY 9 EVY C22 C10 C 0 1 N N N 5.694 -43.942 2.182 -2.738 -0.211 -0.529 C22 EVY 10 EVY C23 C11 C 0 1 N N N 5.216 -43.843 3.627 -3.255 -1.477 0.157 C23 EVY 11 EVY C24 C12 C 0 1 N N N 5.932 -44.841 4.541 -4.717 -1.707 -0.231 C24 EVY 12 EVY C25 C13 C 0 1 N N N 5.522 -44.680 6.003 -5.234 -2.973 0.455 C25 EVY 13 EVY C26 C14 C 0 1 N N N 5.967 -45.858 6.868 -6.695 -3.204 0.066 C26 EVY 14 EVY C27 C15 C 0 1 N N N 7.325 -45.609 7.515 -7.212 -4.470 0.752 C27 EVY 15 EVY C08 C16 C 0 1 N N N 3.604 -43.012 1.230 -0.860 1.405 -0.616 C08 EVY 16 EVY O09 O1 O 0 1 N N N 2.868 -42.194 1.764 -0.384 1.445 -1.732 O09 EVY 17 EVY N07 N1 N 0 1 N N N 3.050 -44.129 0.584 -0.976 2.536 0.107 N07 EVY 18 EVY C01 C17 C 0 1 N N S 1.608 -44.348 0.546 -0.438 3.796 -0.412 C01 EVY 19 EVY C05 C18 C 0 1 N N N 1.067 -44.699 -0.857 -1.132 4.998 0.268 C05 EVY 20 EVY C04 C19 C 0 1 N N N 0.133 -45.906 -0.659 -0.056 5.469 1.272 C04 EVY 21 EVY OAP O2 O 0 1 N N N 0.248 -46.336 0.690 1.207 5.050 0.675 OAP EVY 22 EVY C02 C20 C 0 1 N N N 1.184 -45.579 1.348 1.024 3.936 -0.047 C02 EVY 23 EVY O06 O3 O 0 1 N N N 1.538 -45.971 2.430 1.895 3.159 -0.358 O06 EVY 24 EVY H1 H1 H 0 1 N N N 10.155 -38.965 -4.868 7.955 -3.419 1.608 H1 EVY 25 EVY H2 H2 H 0 1 N N N 10.122 -40.751 -4.686 8.692 -4.215 0.197 H2 EVY 26 EVY H3 H3 H 0 1 N N N 8.923 -39.737 -3.814 8.401 -2.459 0.177 H3 EVY 27 EVY H4 H4 H 0 1 N N N 11.943 -39.741 -3.356 6.694 -3.659 -1.161 H4 EVY 28 EVY H5 H5 H 0 1 N N N 10.744 -38.727 -2.484 6.247 -4.619 0.269 H5 EVY 29 EVY H6 H6 H 0 1 N N N 10.425 -41.734 -2.528 5.620 -2.541 1.468 H6 EVY 30 EVY H7 H7 H 0 1 N N N 11.622 -40.979 -1.422 6.067 -1.581 0.037 H7 EVY 31 EVY H8 H8 H 0 1 N N N 9.898 -39.677 -0.334 4.359 -2.782 -1.301 H8 EVY 32 EVY H9 H9 H 0 1 N N N 8.675 -40.186 -1.548 3.912 -3.741 0.130 H9 EVY 33 EVY H10 H10 H 0 1 N N N 9.318 -42.615 -0.715 3.285 -1.663 1.328 H10 EVY 34 EVY H11 H11 H 0 1 N N N 9.897 -41.734 0.740 3.732 -0.703 -0.103 H11 EVY 35 EVY H12 H12 H 0 1 N N N 7.550 -40.651 0.806 2.024 -1.903 -1.441 H12 EVY 36 EVY H13 H13 H 0 1 N N N 7.682 -42.381 1.269 1.577 -2.863 -0.010 H13 EVY 37 EVY H14 H14 H 0 1 N N N 7.273 -42.478 -1.483 0.950 -0.785 1.188 H14 EVY 38 EVY H15 H15 H 0 1 N N N 6.241 -41.103 -0.962 1.397 0.175 -0.243 H15 EVY 39 EVY H16 H16 H 0 1 N N N 4.781 -42.900 -0.872 -0.311 -1.025 -1.581 H16 EVY 40 EVY H17 H17 H 0 1 N N N 6.043 -44.039 -0.292 -0.758 -1.985 -0.150 H17 EVY 41 EVY H18 H18 H 0 1 N N N 5.404 -41.848 1.627 -1.316 0.151 1.049 H18 EVY 42 EVY H19 H19 H 0 1 N N N 5.388 -44.921 1.785 -3.392 0.626 -0.286 H19 EVY 43 EVY H20 H20 H 0 1 N N N 6.792 -43.871 2.177 -2.726 -0.362 -1.608 H20 EVY 44 EVY H21 H21 H 0 1 N N N 5.408 -42.824 3.995 -2.656 -2.332 -0.158 H21 EVY 45 EVY H22 H22 H 0 1 N N N 4.135 -44.046 3.658 -3.180 -1.361 1.239 H22 EVY 46 EVY H23 H23 H 0 1 N N N 5.685 -45.862 4.214 -5.315 -0.853 0.084 H23 EVY 47 EVY H24 H24 H 0 1 N N N 7.017 -44.682 4.458 -4.791 -1.824 -1.312 H24 EVY 48 EVY H25 H25 H 0 1 N N N 5.978 -43.760 6.398 -4.635 -3.828 0.139 H25 EVY 49 EVY H26 H26 H 0 1 N N N 4.426 -44.598 6.055 -5.159 -2.857 1.536 H26 EVY 50 EVY H27 H27 H 0 1 N N N 5.220 -46.020 7.660 -7.294 -2.349 0.382 H27 EVY 51 EVY H28 H28 H 0 1 N N N 6.033 -46.757 6.237 -6.770 -3.320 -1.015 H28 EVY 52 EVY H29 H29 H 0 1 N N N 7.606 -46.479 8.126 -6.614 -5.324 0.437 H29 EVY 53 EVY H30 H30 H 0 1 N N N 8.081 -45.452 6.732 -7.138 -4.353 1.834 H30 EVY 54 EVY H31 H31 H 0 1 N N N 7.268 -44.715 8.154 -8.254 -4.634 0.476 H31 EVY 55 EVY H32 H32 H 0 1 N N N 3.657 -44.789 0.140 -1.415 2.516 0.971 H32 EVY 56 EVY H33 H33 H 0 1 N N N 1.077 -43.463 0.927 -0.565 3.845 -1.494 H33 EVY 57 EVY H34 H34 H 0 1 N N N 1.895 -44.963 -1.531 -1.354 5.780 -0.459 H34 EVY 58 EVY H35 H35 H 0 1 N N N 0.509 -43.848 -1.276 -2.036 4.681 0.787 H35 EVY 59 EVY H36 H36 H 0 1 N N N -0.906 -45.612 -0.869 -0.085 6.553 1.381 H36 EVY 60 EVY H37 H37 H 0 1 N N N 0.428 -46.721 -1.337 -0.199 4.985 2.238 H37 EVY 61 # 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 EVY C19 C18 SING N N 1 EVY C18 C17 SING N N 2 EVY C17 C16 SING N N 3 EVY C16 C15 SING N N 4 EVY C05 C04 SING N N 5 EVY C05 C01 SING N N 6 EVY C04 OAP SING N N 7 EVY C13 C11 SING N N 8 EVY C13 C14 SING N N 9 EVY C11 C10 SING N N 10 EVY C15 C14 SING N N 11 EVY C01 N07 SING N N 12 EVY C01 C02 SING N N 13 EVY N07 C08 SING N N 14 EVY OAP C02 SING N N 15 EVY C08 C10 SING N N 16 EVY C08 O09 DOUB N N 17 EVY C10 C22 SING N N 18 EVY C02 O06 DOUB N N 19 EVY C22 C23 SING N N 20 EVY C23 C24 SING N N 21 EVY C24 C25 SING N N 22 EVY C25 C26 SING N N 23 EVY C26 C27 SING N N 24 EVY C19 H1 SING N N 25 EVY C19 H2 SING N N 26 EVY C19 H3 SING N N 27 EVY C18 H4 SING N N 28 EVY C18 H5 SING N N 29 EVY C17 H6 SING N N 30 EVY C17 H7 SING N N 31 EVY C16 H8 SING N N 32 EVY C16 H9 SING N N 33 EVY C15 H10 SING N N 34 EVY C15 H11 SING N N 35 EVY C14 H12 SING N N 36 EVY C14 H13 SING N N 37 EVY C13 H14 SING N N 38 EVY C13 H15 SING N N 39 EVY C11 H16 SING N N 40 EVY C11 H17 SING N N 41 EVY C10 H18 SING N N 42 EVY C22 H19 SING N N 43 EVY C22 H20 SING N N 44 EVY C23 H21 SING N N 45 EVY C23 H22 SING N N 46 EVY C24 H23 SING N N 47 EVY C24 H24 SING N N 48 EVY C25 H25 SING N N 49 EVY C25 H26 SING N N 50 EVY C26 H27 SING N N 51 EVY C26 H28 SING N N 52 EVY C27 H29 SING N N 53 EVY C27 H30 SING N N 54 EVY C27 H31 SING N N 55 EVY N07 H32 SING N N 56 EVY C01 H33 SING N N 57 EVY C05 H34 SING N N 58 EVY C05 H35 SING N N 59 EVY C04 H36 SING N N 60 EVY C04 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 EVY SMILES ACDLabs 12.01 "CCCCCCCCC(CCCCCC)C(=O)NC1C(OCC1)=O" EVY InChI InChI 1.03 "InChI=1S/C20H37NO3/c1-3-5-7-9-10-12-14-17(13-11-8-6-4-2)19(22)21-18-15-16-24-20(18)23/h17-18H,3-16H2,1-2H3,(H,21,22)/t17-,18-/m0/s1" EVY InChIKey InChI 1.03 XGYNUFAUHRHVSH-ROUUACIJSA-N EVY SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC[C@H](CCCCCC)C(=O)N[C@H]1CCOC1=O" EVY SMILES CACTVS 3.385 "CCCCCCCC[CH](CCCCCC)C(=O)N[CH]1CCOC1=O" EVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCC[C@H](CCCCCC)C(=O)N[C@H]1CCOC1=O" EVY SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCC(CCCCCC)C(=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 EVY "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide" EVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-hexyl-~{N}-[(3~{S})-2-oxidanylideneoxolan-3-yl]decanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EVY "Create component" 2018-02-05 RCSB EVY "Initial release" 2018-02-28 RCSB #