data_LUS # _chem_comp.id LUS _chem_comp.name "4-(4-ethylcyclohexyl)morpholine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H23 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-04-24 _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 197.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LUS _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 5QPH _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 LUS C4 C1 C 0 1 N N N -15.245 -15.145 -18.023 -0.718 1.122 0.156 C4 LUS 1 LUS C5 C2 C 0 1 N N N -14.169 -15.514 -19.021 0.067 -0.111 -0.297 C5 LUS 2 LUS C6 C3 C 0 1 N N N -13.471 -14.217 -19.540 -0.576 -1.369 0.289 C6 LUS 3 LUS C7 C4 C 0 1 N N N -12.729 -13.621 -18.332 -2.022 -1.478 -0.200 C7 LUS 4 LUS C8 C5 C 0 1 N N N -15.217 -15.600 -21.393 2.242 -1.176 -0.246 C8 LUS 5 LUS C10 C6 C 0 1 N N N -14.006 -17.946 -22.034 3.502 1.333 0.258 C10 LUS 6 LUS N N1 N 0 1 N N N -14.813 -16.409 -20.167 1.456 -0.007 0.172 N LUS 7 LUS C C7 C 0 1 N N N -12.761 -11.193 -16.197 -5.068 0.815 0.323 C LUS 8 LUS O O1 O 0 1 N N N -15.352 -17.861 -22.362 4.242 0.173 -0.133 O LUS 9 LUS C1 C8 C 0 1 N N N -13.111 -12.665 -16.057 -4.253 -0.354 -0.235 C1 LUS 10 LUS C11 C9 C 0 1 N N N -13.820 -17.496 -20.583 2.080 1.237 -0.302 C11 LUS 11 LUS C2 C10 C 0 1 N N N -13.779 -13.224 -17.289 -2.807 -0.245 0.254 C2 LUS 12 LUS C3 C11 C 0 1 N N N -14.560 -14.462 -16.855 -2.164 1.013 -0.332 C3 LUS 13 LUS C9 C12 C 0 1 N N N -15.926 -16.570 -22.363 3.662 -1.056 0.312 C9 LUS 14 LUS H1 H1 H 0 1 N N N -15.970 -14.460 -18.487 -0.705 1.180 1.245 H1 LUS 15 LUS H2 H2 H 0 1 N N N -15.765 -16.051 -17.678 -0.260 2.018 -0.261 H2 LUS 16 LUS H3 H3 H 0 1 N N N -13.411 -16.125 -18.508 0.055 -0.169 -1.385 H3 LUS 17 LUS H4 H4 H 0 1 N N N -12.760 -14.461 -20.343 -0.016 -2.247 -0.034 H4 LUS 18 LUS H5 H5 H 0 1 N N N -14.220 -13.505 -19.918 -0.563 -1.311 1.377 H5 LUS 19 LUS H6 H6 H 0 1 N N N -12.043 -14.369 -17.907 -2.034 -1.536 -1.288 H6 LUS 20 LUS H7 H7 H 0 1 N N N -12.157 -12.735 -18.644 -2.480 -2.374 0.217 H7 LUS 21 LUS H8 H8 H 0 1 N N N -14.325 -15.171 -21.873 1.776 -2.084 0.137 H8 LUS 22 LUS H9 H9 H 0 1 N N N -15.902 -14.790 -21.102 2.281 -1.219 -1.335 H9 LUS 23 LUS H10 H10 H 0 1 N N N -13.664 -18.986 -22.145 3.462 1.390 1.345 H10 LUS 24 LUS H11 H11 H 0 1 N N N -13.422 -17.295 -22.700 3.988 2.226 -0.136 H11 LUS 25 LUS H13 H13 H 0 1 N N N -12.279 -10.841 -15.273 -5.050 0.784 1.412 H13 LUS 26 LUS H14 H14 H 0 1 N N N -12.072 -11.059 -17.044 -4.638 1.755 -0.021 H14 LUS 27 LUS H15 H15 H 0 1 N N N -13.679 -10.613 -16.375 -6.098 0.738 -0.025 H15 LUS 28 LUS H16 H16 H 0 1 N N N -13.793 -12.785 -15.202 -4.683 -1.294 0.109 H16 LUS 29 LUS H17 H17 H 0 1 N N N -12.186 -13.231 -15.871 -4.272 -0.323 -1.324 H17 LUS 30 LUS H18 H18 H 0 1 N N N -13.956 -18.367 -19.925 1.495 2.091 0.041 H18 LUS 31 LUS H19 H19 H 0 1 N N N -12.799 -17.103 -20.465 2.117 1.234 -1.391 H19 LUS 32 LUS H20 H20 H 0 1 N N N -14.466 -12.480 -17.717 -2.795 -0.187 1.342 H20 LUS 33 LUS H21 H21 H 0 1 N N N -15.324 -14.161 -16.123 -2.723 1.891 -0.009 H21 LUS 34 LUS H22 H22 H 0 1 N N N -13.864 -15.174 -16.387 -2.176 0.955 -1.420 H22 LUS 35 LUS H23 H23 H 0 1 N N N -15.863 -16.158 -23.381 3.627 -1.068 1.402 H23 LUS 36 LUS H24 H24 H 0 1 N N N -16.982 -16.654 -22.066 4.265 -1.892 -0.042 H24 LUS 37 # # 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 LUS C9 O SING N N 1 LUS C9 C8 SING N N 2 LUS O C10 SING N N 3 LUS C10 C11 SING N N 4 LUS C8 N SING N N 5 LUS C11 N SING N N 6 LUS N C5 SING N N 7 LUS C6 C5 SING N N 8 LUS C6 C7 SING N N 9 LUS C5 C4 SING N N 10 LUS C7 C2 SING N N 11 LUS C4 C3 SING N N 12 LUS C2 C3 SING N N 13 LUS C2 C1 SING N N 14 LUS C C1 SING N N 15 LUS C4 H1 SING N N 16 LUS C4 H2 SING N N 17 LUS C5 H3 SING N N 18 LUS C6 H4 SING N N 19 LUS C6 H5 SING N N 20 LUS C7 H6 SING N N 21 LUS C7 H7 SING N N 22 LUS C8 H8 SING N N 23 LUS C8 H9 SING N N 24 LUS C10 H10 SING N N 25 LUS C10 H11 SING N N 26 LUS C H13 SING N N 27 LUS C H14 SING N N 28 LUS C H15 SING N N 29 LUS C1 H16 SING N N 30 LUS C1 H17 SING N N 31 LUS C11 H18 SING N N 32 LUS C11 H19 SING N N 33 LUS C2 H20 SING N N 34 LUS C3 H21 SING N N 35 LUS C3 H22 SING N N 36 LUS C9 H23 SING N N 37 LUS C9 H24 SING N N 38 # # 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 LUS InChI InChI 1.03 "InChI=1S/C12H23NO/c1-2-11-3-5-12(6-4-11)13-7-9-14-10-8-13/h11-12H,2-10H2,1H3/t11-,12-" LUS InChIKey InChI 1.03 UXPACUHPXVTRQE-HAQNSBGRSA-N LUS SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1CC[C@@H](CC1)N2CCOCC2" LUS SMILES CACTVS 3.385 "CC[CH]1CC[CH](CC1)N2CCOCC2" LUS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC1CCC(CC1)N2CCOCC2" LUS SMILES "OpenEye OEToolkits" 2.0.6 "CCC1CCC(CC1)N2CCOCC2" # _pdbx_chem_comp_identifier.comp_id LUS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-(4-ethylcyclohexyl)morpholine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LUS "Create component" 2019-03-15 RCSB LUS "Initial release" 2020-04-29 RCSB ##