data_46Q # _chem_comp.id 46Q _chem_comp.name "(2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-12 _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 172.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46Q _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 4Y3W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 46Q C4 C1 C 0 1 N N N 36.115 1.572 9.320 -1.696 1.309 0.299 C4 46Q 1 46Q C5 C2 C 0 1 N N N 37.431 0.126 7.533 1.127 0.948 0.706 C5 46Q 2 46Q C6 C3 C 0 1 N N N 37.966 -1.180 7.010 2.546 1.100 0.152 C6 46Q 3 46Q N1 N1 N 0 1 N N N 38.194 0.520 8.724 0.356 0.059 -0.175 N1 46Q 4 46Q C7 C4 C 0 1 N N N 40.096 -0.682 7.810 2.421 -1.084 -0.823 C7 46Q 5 46Q C8 C5 C 0 1 N N N 39.613 0.635 8.364 1.000 -1.258 -0.280 C8 46Q 6 46Q N N2 N 0 1 N N N 35.496 0.486 10.096 -1.684 1.867 -1.060 N 46Q 7 46Q C2 C6 C 0 1 N N R 37.645 1.711 9.432 -1.032 -0.069 0.290 C2 46Q 8 46Q C3 C7 C 0 1 N N N 38.097 2.976 8.714 -1.044 -0.650 1.705 C3 46Q 9 46Q C1 C8 C 0 1 N N N 37.968 1.799 10.929 -1.801 -1.000 -0.650 C1 46Q 10 46Q C C9 C 0 1 N N N 39.363 2.278 11.277 -3.246 -1.133 -0.166 C 46Q 11 46Q O O1 O 0 1 N N N 39.342 -1.078 6.666 3.145 -0.193 0.029 O 46Q 12 46Q H1 H1 H 0 1 N N N 35.668 2.519 9.656 -1.148 1.972 0.969 H1 46Q 13 46Q H2 H2 H 0 1 N N N 35.871 1.407 8.260 -2.725 1.214 0.644 H2 46Q 14 46Q H3 H3 H 0 1 N N N 37.532 0.901 6.759 1.171 0.519 1.707 H3 46Q 15 46Q H4 H4 H 0 1 N N N 36.370 0.009 7.798 0.646 1.925 0.749 H4 46Q 16 46Q H5 H5 H 0 1 N N N 37.394 -1.468 6.116 2.506 1.578 -0.826 H5 46Q 17 46Q H6 H6 H 0 1 N N N 37.847 -1.951 7.785 3.138 1.713 0.832 H6 46Q 18 46Q H8 H8 H 0 1 N N N 39.997 -1.454 8.587 2.922 -2.052 -0.848 H8 46Q 19 46Q H9 H9 H 0 1 N N N 41.153 -0.583 7.524 2.377 -0.670 -1.831 H9 46Q 20 46Q H10 H10 H 0 1 N N N 40.199 0.894 9.258 1.042 -1.722 0.706 H10 46Q 21 46Q H11 H11 H 0 1 N N N 39.737 1.421 7.604 0.427 -1.892 -0.956 H11 46Q 22 46Q H12 H12 H 0 1 N N N 34.507 0.491 9.948 -2.131 1.240 -1.712 H12 46Q 23 46Q H13 H13 H 0 1 N N N 35.873 -0.392 9.800 -2.118 2.778 -1.080 H13 46Q 24 46Q H15 H15 H 0 1 N N N 37.694 3.857 9.234 -2.073 -0.745 2.050 H15 46Q 25 46Q H16 H16 H 0 1 N N N 39.196 3.023 8.711 -0.571 -1.632 1.699 H16 46Q 26 46Q H17 H17 H 0 1 N N N 37.728 2.961 7.678 -0.495 0.013 2.375 H17 46Q 27 46Q H18 H18 H 0 1 N N N 37.249 2.493 11.389 -1.793 -0.586 -1.658 H18 46Q 28 46Q H19 H19 H 0 1 N N N 37.838 0.796 11.362 -1.328 -1.982 -0.657 H19 46Q 29 46Q H20 H20 H 0 1 N N N 39.481 2.301 12.370 -3.794 -1.796 -0.835 H20 46Q 30 46Q H21 H21 H 0 1 N N N 40.105 1.592 10.843 -3.254 -1.547 0.843 H21 46Q 31 46Q H22 H22 H 0 1 N N N 39.516 3.289 10.870 -3.719 -0.151 -0.159 H22 46Q 32 # 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 46Q O C6 SING N N 1 46Q O C7 SING N N 2 46Q C6 C5 SING N N 3 46Q C5 N1 SING N N 4 46Q C7 C8 SING N N 5 46Q C8 N1 SING N N 6 46Q C3 C2 SING N N 7 46Q N1 C2 SING N N 8 46Q C4 C2 SING N N 9 46Q C4 N SING N N 10 46Q C2 C1 SING N N 11 46Q C1 C SING N N 12 46Q C4 H1 SING N N 13 46Q C4 H2 SING N N 14 46Q C5 H3 SING N N 15 46Q C5 H4 SING N N 16 46Q C6 H5 SING N N 17 46Q C6 H6 SING N N 18 46Q C7 H8 SING N N 19 46Q C7 H9 SING N N 20 46Q C8 H10 SING N N 21 46Q C8 H11 SING N N 22 46Q N H12 SING N N 23 46Q N H13 SING N N 24 46Q C3 H15 SING N N 25 46Q C3 H16 SING N N 26 46Q C3 H17 SING N N 27 46Q C1 H18 SING N N 28 46Q C1 H19 SING N N 29 46Q C H20 SING N N 30 46Q C H21 SING N N 31 46Q C H22 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 46Q SMILES ACDLabs 12.01 "O1CCN(C(CN)(C)CC)CC1" 46Q InChI InChI 1.03 "InChI=1S/C9H20N2O/c1-3-9(2,8-10)11-4-6-12-7-5-11/h3-8,10H2,1-2H3/t9-/m1/s1" 46Q InChIKey InChI 1.03 RNGALZNABGSEIF-SECBINFHSA-N 46Q SMILES_CANONICAL CACTVS 3.385 "CC[C@](C)(CN)N1CCOCC1" 46Q SMILES CACTVS 3.385 "CC[C](C)(CN)N1CCOCC1" 46Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@](C)(CN)N1CCOCC1" 46Q SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C)(CN)N1CCOCC1" # 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 46Q "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine" 46Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-methyl-2-morpholin-4-yl-butan-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 46Q "Create component" 2015-02-11 EBI 46Q "Initial release" 2016-02-17 RCSB #