data_O2J # _chem_comp.id O2J _chem_comp.name "(2R)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-05 _chem_comp.pdbx_modified_date 2019-08-16 _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 208.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O2J _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 5QSN _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 O2J N1 N1 N 0 1 N N N 4.432 56.324 7.773 -0.594 0.491 -0.435 N1 O2J 1 O2J C4 C1 C 0 1 N N N 4.055 56.592 6.383 0.407 -0.500 -0.016 C4 O2J 2 O2J C5 C2 C 0 1 N N N 3.530 55.380 8.439 -0.366 1.778 0.239 C5 O2J 3 O2J C6 C3 C 0 1 N N N 2.140 55.462 7.846 1.041 2.280 -0.094 C6 O2J 4 O2J C7 C4 C 0 1 Y N N 5.542 56.868 8.362 -1.883 0.028 -0.201 C7 O2J 5 O2J C8 C5 C 0 1 Y N N 5.962 56.504 9.652 -2.328 -0.140 1.106 C8 O2J 6 O2J C10 C6 C 0 1 Y N N 7.793 58.015 9.407 -4.414 -0.882 0.224 C10 O2J 7 O2J C1 C7 C 0 1 N N N 1.537 56.685 3.098 5.215 -1.396 0.176 C1 O2J 8 O2J O1 O1 O 0 1 N N N 2.650 56.729 3.966 4.156 -0.535 -0.248 O1 O2J 9 O2J C2 C8 C 0 1 N N N 3.158 55.467 4.322 2.857 -0.966 0.161 C2 O2J 10 O2J C3 C9 C 0 1 N N R 3.372 55.375 5.811 1.807 0.025 -0.345 C3 O2J 11 O2J O2 O2 O 0 1 N N N 2.101 55.231 6.439 1.999 1.291 0.292 O2 O2J 12 O2J C9 C10 C 0 1 Y N N 7.096 57.094 10.162 -3.614 -0.603 1.324 C9 O2J 13 O2J C11 C11 C 0 1 Y N N 7.319 58.322 8.153 -3.908 -0.687 -1.046 C11 O2J 14 O2J N2 N2 N 0 1 Y N N 6.218 57.768 7.619 -2.678 -0.245 -1.224 N2 O2J 15 O2J H1 H1 H 0 1 N N N 4.956 56.819 5.795 0.325 -0.668 1.058 H1 O2J 16 O2J H2 H2 H 0 1 N N N 3.368 57.450 6.347 0.235 -1.437 -0.545 H2 O2J 17 O2J H3 H3 H 0 1 N N N 3.918 54.358 8.312 -1.103 2.504 -0.106 H3 O2J 18 O2J H4 H4 H 0 1 N N N 3.481 55.622 9.511 -0.462 1.647 1.316 H4 O2J 19 O2J H5 H5 H 0 1 N N N 1.737 56.466 8.044 1.119 2.463 -1.165 H5 O2J 20 O2J H6 H6 H 0 1 N N N 1.507 54.709 8.339 1.235 3.206 0.449 H6 O2J 21 O2J H7 H7 H 0 1 N N N 5.408 55.779 10.230 -1.679 0.086 1.939 H7 O2J 22 O2J H8 H8 H 0 1 N N N 8.688 58.483 9.791 -5.422 -1.244 0.361 H8 O2J 23 O2J H9 H9 H 0 1 N N N 1.206 57.710 2.873 6.168 -0.999 -0.175 H9 O2J 24 O2J H10 H10 H 0 1 N N N 1.820 56.178 2.164 5.223 -1.453 1.264 H10 O2J 25 O2J H11 H11 H 0 1 N N N 0.717 56.133 3.581 5.062 -2.392 -0.239 H11 O2J 26 O2J H12 H12 H 0 1 N N N 2.443 54.690 4.012 2.655 -1.954 -0.254 H12 O2J 27 O2J H13 H13 H 0 1 N N N 4.118 55.307 3.809 2.816 -1.014 1.249 H13 O2J 28 O2J H14 H14 H 0 1 N N N 3.993 54.492 6.023 1.907 0.141 -1.424 H14 O2J 29 O2J H15 H15 H 0 1 N N N 7.440 56.836 11.153 -3.987 -0.743 2.328 H15 O2J 30 O2J H16 H16 H 0 1 N N N 7.862 59.048 7.566 -4.527 -0.903 -1.904 H16 O2J 31 # # 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 O2J C1 O1 SING N N 1 O2J O1 C2 SING N N 2 O2J C2 C3 SING N N 3 O2J C3 C4 SING N N 4 O2J C3 O2 SING N N 5 O2J C4 N1 SING N N 6 O2J O2 C6 SING N N 7 O2J N2 C11 DOUB Y N 8 O2J N2 C7 SING Y N 9 O2J N1 C7 SING N N 10 O2J N1 C5 SING N N 11 O2J C6 C5 SING N N 12 O2J C11 C10 SING Y N 13 O2J C7 C8 DOUB Y N 14 O2J C10 C9 DOUB Y N 15 O2J C8 C9 SING Y N 16 O2J C4 H1 SING N N 17 O2J C4 H2 SING N N 18 O2J C5 H3 SING N N 19 O2J C5 H4 SING N N 20 O2J C6 H5 SING N N 21 O2J C6 H6 SING N N 22 O2J C8 H7 SING N N 23 O2J C10 H8 SING N N 24 O2J C1 H9 SING N N 25 O2J C1 H10 SING N N 26 O2J C1 H11 SING N N 27 O2J C2 H12 SING N N 28 O2J C2 H13 SING N N 29 O2J C3 H14 SING N N 30 O2J C9 H15 SING N N 31 O2J C11 H16 SING N N 32 # # 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 O2J SMILES ACDLabs 12.01 "N2(c1ccccn1)CCOC(C2)COC" O2J InChI InChI 1.03 "InChI=1S/C11H16N2O2/c1-14-9-10-8-13(6-7-15-10)11-4-2-3-5-12-11/h2-5,10H,6-9H2,1H3/t10-/m1/s1" O2J InChIKey InChI 1.03 QTYSPYFVCIFIBZ-SNVBAGLBSA-N O2J SMILES_CANONICAL CACTVS 3.385 "COC[C@H]1CN(CCO1)c2ccccn2" O2J SMILES CACTVS 3.385 "COC[CH]1CN(CCO1)c2ccccn2" O2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC[C@H]1CN(CCO1)c2ccccn2" O2J SMILES "OpenEye OEToolkits" 2.0.6 "COCC1CN(CCO1)c2ccccn2" # # 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 O2J "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine" O2J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-(methoxymethyl)-4-pyridin-2-yl-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 O2J "Create component" 2019-06-05 RCSB O2J "Initial release" 2019-08-21 RCSB ##