data_NT7 # _chem_comp.id NT7 _chem_comp.name "N-(2,3-dimethylphenyl)-2-(morpholin-4-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-28 _chem_comp.pdbx_modified_date 2019-08-02 _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 248.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NT7 _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 5QQT _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 NT7 N1 N1 N 0 1 N N N 47.837 -39.159 35.331 0.869 0.872 0.366 N1 NT7 1 NT7 C4 C1 C 0 1 Y N N 46.012 -37.772 32.412 3.006 -2.100 0.018 C4 NT7 2 NT7 C5 C2 C 0 1 Y N N 46.286 -38.486 33.562 1.884 -1.312 0.184 C5 NT7 3 NT7 C6 C3 C 0 1 Y N N 47.538 -38.393 34.160 2.005 0.071 0.199 C6 NT7 4 NT7 C7 C4 C 0 1 N N N 47.997 -38.752 36.610 -0.345 0.400 0.021 C7 NT7 5 NT7 C8 C5 C 0 1 N N N 48.760 -39.685 37.545 -1.580 1.211 0.317 C8 NT7 6 NT7 C10 C6 C 0 1 N N N 46.513 -42.699 37.843 -4.180 -1.502 0.059 C10 NT7 7 NT7 C13 C7 C 0 1 Y N N 48.534 -37.595 33.579 3.254 0.658 0.047 C13 NT7 8 NT7 C1 C8 C 0 1 N N N 49.272 -35.966 31.746 5.729 0.501 -0.284 C1 NT7 9 NT7 C11 C9 C 0 1 N N N 48.652 -43.401 37.193 -5.163 0.562 -0.653 C11 NT7 10 NT7 C12 C10 C 0 1 N N N 49.010 -41.993 36.798 -3.963 1.338 -0.099 C12 NT7 11 NT7 C14 C11 C 0 1 N N N 49.898 -37.494 34.201 3.389 2.159 0.062 C14 NT7 12 NT7 C2 C12 C 0 1 Y N N 48.239 -36.863 32.408 4.372 -0.135 -0.119 C2 NT7 13 NT7 C3 C13 C 0 1 Y N N 46.977 -36.968 31.848 4.250 -1.512 -0.128 C3 NT7 14 NT7 C9 C14 C 0 1 N N N 46.864 -41.266 37.526 -2.972 -0.749 0.620 C9 NT7 15 NT7 N2 N2 N 0 1 N N N 48.303 -41.064 37.675 -2.767 0.484 -0.154 N2 NT7 16 NT7 O1 O1 O 0 1 N N N 47.640 -37.656 37.007 -0.443 -0.676 -0.529 O1 NT7 17 NT7 O2 O2 O 0 1 N N N 47.256 -43.633 37.065 -5.327 -0.648 0.091 O2 NT7 18 NT7 H1 H1 H 0 1 N N N 47.943 -40.142 35.181 0.956 1.765 0.734 H1 NT7 19 NT7 H2 H2 H 0 1 N N N 45.037 -37.845 31.953 2.913 -3.176 0.007 H2 NT7 20 NT7 H3 H3 H 0 1 N N N 45.526 -39.118 33.998 0.914 -1.772 0.302 H3 NT7 21 NT7 H4 H4 H 0 1 N N N 49.801 -39.720 37.191 -1.658 1.375 1.392 H4 NT7 22 NT7 H5 H5 H 0 1 N N N 48.729 -39.236 38.549 -1.516 2.172 -0.193 H5 NT7 23 NT7 H6 H6 H 0 1 N N N 45.441 -42.851 37.646 -3.977 -1.801 -0.970 H6 NT7 24 NT7 H7 H7 H 0 1 N N N 46.720 -42.885 38.907 -4.370 -2.388 0.665 H7 NT7 25 NT7 H8 H8 H 0 1 N N N 49.200 -34.951 32.165 6.190 0.631 0.695 H8 NT7 26 NT7 H9 H9 H 0 1 N N N 50.279 -36.368 31.931 6.359 -0.141 -0.900 H9 NT7 27 NT7 H10 H10 H 0 1 N N N 49.085 -35.930 30.663 5.618 1.472 -0.766 H10 NT7 28 NT7 H11 H11 H 0 1 N N N 49.193 -44.104 36.543 -6.063 1.171 -0.562 H11 NT7 29 NT7 H12 H12 H 0 1 N N N 48.948 -43.566 38.239 -4.990 0.324 -1.703 H12 NT7 30 NT7 H13 H13 H 0 1 N N N 50.095 -41.845 36.900 -3.799 2.233 -0.700 H13 NT7 31 NT7 H14 H14 H 0 1 N N N 48.713 -41.815 35.754 -4.160 1.623 0.934 H14 NT7 32 NT7 H15 H15 H 0 1 N N N 49.911 -36.667 34.926 3.557 2.498 1.085 H15 NT7 33 NT7 H16 H16 H 0 1 N N N 50.137 -38.436 34.716 4.233 2.454 -0.561 H16 NT7 34 NT7 H17 H17 H 0 1 N N N 50.646 -37.305 33.416 2.476 2.610 -0.325 H17 NT7 35 NT7 H18 H18 H 0 1 N N N 46.746 -36.409 30.953 5.126 -2.131 -0.253 H18 NT7 36 NT7 H19 H19 H 0 1 N N N 46.328 -40.598 38.216 -3.153 -0.497 1.665 H19 NT7 37 NT7 H20 H20 H 0 1 N N N 46.569 -41.038 36.491 -2.084 -1.377 0.545 H20 NT7 38 # # 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 NT7 C1 C2 SING N N 1 NT7 C3 C2 DOUB Y N 2 NT7 C3 C4 SING Y N 3 NT7 C2 C13 SING Y N 4 NT7 C4 C5 DOUB Y N 5 NT7 C5 C6 SING Y N 6 NT7 C13 C6 DOUB Y N 7 NT7 C13 C14 SING N N 8 NT7 C6 N1 SING N N 9 NT7 N1 C7 SING N N 10 NT7 C7 O1 DOUB N N 11 NT7 C7 C8 SING N N 12 NT7 C12 C11 SING N N 13 NT7 C12 N2 SING N N 14 NT7 O2 C11 SING N N 15 NT7 O2 C10 SING N N 16 NT7 C9 N2 SING N N 17 NT7 C9 C10 SING N N 18 NT7 C8 N2 SING N N 19 NT7 N1 H1 SING N N 20 NT7 C4 H2 SING N N 21 NT7 C5 H3 SING N N 22 NT7 C8 H4 SING N N 23 NT7 C8 H5 SING N N 24 NT7 C10 H6 SING N N 25 NT7 C10 H7 SING N N 26 NT7 C1 H8 SING N N 27 NT7 C1 H9 SING N N 28 NT7 C1 H10 SING N N 29 NT7 C11 H11 SING N N 30 NT7 C11 H12 SING N N 31 NT7 C12 H13 SING N N 32 NT7 C12 H14 SING N N 33 NT7 C14 H15 SING N N 34 NT7 C14 H16 SING N N 35 NT7 C14 H17 SING N N 36 NT7 C3 H18 SING N N 37 NT7 C9 H19 SING N N 38 NT7 C9 H20 SING N N 39 # # 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 NT7 SMILES ACDLabs 12.01 "N(C(=O)CN1CCOCC1)c2cccc(c2C)C" NT7 InChI InChI 1.03 "InChI=1S/C14H20N2O2/c1-11-4-3-5-13(12(11)2)15-14(17)10-16-6-8-18-9-7-16/h3-5H,6-10H2,1-2H3,(H,15,17)" NT7 InChIKey InChI 1.03 PPTFUQPLPCCALB-UHFFFAOYSA-N NT7 SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(NC(=O)CN2CCOCC2)c1C" NT7 SMILES CACTVS 3.385 "Cc1cccc(NC(=O)CN2CCOCC2)c1C" NT7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1C)NC(=O)CN2CCOCC2" NT7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1C)NC(=O)CN2CCOCC2" # # 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 NT7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,3-dimethylphenyl)-2-(morpholin-4-yl)acetamide" NT7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2,3-dimethylphenyl)-2-morpholin-4-yl-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NT7 "Create component" 2019-05-28 RCSB NT7 "Initial release" 2019-08-07 RCSB ##