data_NWP # _chem_comp.id NWP _chem_comp.name "(2R)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2019-07-05 _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 236.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NWP _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 5QRJ _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 NWP N1 N1 N 0 1 N N N 37.855 5.104 18.352 0.738 0.292 -0.113 N1 NWP 1 NWP C4 C1 C 0 1 N N N 37.213 5.804 17.212 1.366 1.243 -1.044 C4 NWP 2 NWP C5 C2 C 0 1 N N N 37.494 5.027 15.900 2.853 1.358 -0.690 C5 NWP 3 NWP C6 C3 C 0 1 N N R 38.050 3.042 17.011 2.868 -0.789 0.372 C6 NWP 4 NWP C7 C4 C 0 1 N N N 37.222 2.141 17.869 3.600 -2.133 0.380 C7 NWP 5 NWP C8 C5 C 0 1 N N N 38.795 4.060 17.890 1.381 -1.018 0.075 C8 NWP 6 NWP N N2 N 0 1 N N N 36.031 5.821 20.100 -1.924 0.217 -0.237 N NWP 7 NWP C C6 C 0 1 N N N 34.548 6.912 21.837 -3.956 -1.031 0.308 C NWP 8 NWP O O1 O 0 1 N N N 38.428 6.549 20.304 -0.677 -0.136 1.863 O NWP 9 NWP C1 C7 C 0 1 N N N 35.578 7.115 20.704 -2.483 -1.130 -0.094 C1 NWP 10 NWP C2 C8 C 0 1 N N N 35.037 8.055 19.608 -2.366 -1.875 -1.425 C2 NWP 11 NWP C3 C9 C 0 1 N N N 34.977 4.842 19.693 -2.495 1.147 -1.215 C3 NWP 12 NWP O1 O2 O 0 1 N N N 37.846 4.199 20.675 -0.689 2.107 0.759 O1 NWP 13 NWP O2 O3 O 0 1 N N N 37.249 3.669 16.066 3.426 0.049 -0.638 O2 NWP 14 NWP S S1 S 0 1 N N N 37.635 5.417 19.967 -0.646 0.688 0.705 S NWP 15 NWP H1 H1 H 0 1 N N N 37.622 6.822 17.130 1.258 0.881 -2.067 H1 NWP 16 NWP H2 H2 H 0 1 N N N 36.127 5.858 17.380 0.889 2.219 -0.949 H2 NWP 17 NWP H3 H3 H 0 1 N N N 38.547 5.171 15.615 3.364 1.949 -1.450 H3 NWP 18 NWP H4 H4 H 0 1 N N N 36.842 5.416 15.104 2.960 1.841 0.281 H4 NWP 19 NWP H5 H5 H 0 1 N N N 38.807 2.427 16.501 2.975 -0.310 1.345 H5 NWP 20 NWP H6 H6 H 0 1 N N N 37.866 1.650 18.614 3.494 -2.610 -0.594 H6 NWP 21 NWP H7 H7 H 0 1 N N N 36.451 2.732 18.384 4.656 -1.969 0.591 H7 NWP 22 NWP H8 H8 H 0 1 N N N 36.740 1.378 17.241 3.171 -2.776 1.148 H8 NWP 23 NWP H9 H9 H 0 1 N N N 39.226 3.545 18.761 0.915 -1.538 0.912 H9 NWP 24 NWP H10 H10 H 0 1 N N N 39.601 4.527 17.305 1.276 -1.613 -0.832 H10 NWP 25 NWP H11 H11 H 0 1 N N N 34.968 6.238 22.598 -4.506 -0.488 -0.461 H11 NWP 26 NWP H12 H12 H 0 1 N N N 34.313 7.883 22.297 -4.372 -2.032 0.414 H12 NWP 27 NWP H13 H13 H 0 1 N N N 33.630 6.471 21.423 -4.039 -0.500 1.256 H13 NWP 28 NWP H14 H14 H 0 1 N N N 36.458 7.604 21.148 -1.932 -1.672 0.675 H14 NWP 29 NWP H15 H15 H 0 1 N N N 34.708 9.000 20.064 -1.317 -1.946 -1.712 H15 NWP 30 NWP H16 H16 H 0 1 N N N 35.831 8.259 18.875 -2.782 -2.877 -1.319 H16 NWP 31 NWP H17 H17 H 0 1 N N N 34.185 7.576 19.102 -2.917 -1.333 -2.194 H17 NWP 32 NWP H18 H18 H 0 1 N N N 33.983 5.285 19.852 -3.290 1.725 -0.744 H18 NWP 33 NWP H19 H19 H 0 1 N N N 35.101 4.592 18.629 -1.717 1.822 -1.571 H19 NWP 34 NWP H20 H20 H 0 1 N N N 35.072 3.928 20.298 -2.902 0.586 -2.056 H20 NWP 35 # # 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 NWP C5 O2 SING N N 1 NWP C5 C4 SING N N 2 NWP O2 C6 SING N N 3 NWP C6 C7 SING N N 4 NWP C6 C8 SING N N 5 NWP C4 N1 SING N N 6 NWP C8 N1 SING N N 7 NWP N1 S SING N N 8 NWP C2 C1 SING N N 9 NWP C3 N SING N N 10 NWP S N SING N N 11 NWP S O DOUB N N 12 NWP S O1 DOUB N N 13 NWP N C1 SING N N 14 NWP C1 C SING N N 15 NWP C4 H1 SING N N 16 NWP C4 H2 SING N N 17 NWP C5 H3 SING N N 18 NWP C5 H4 SING N N 19 NWP C6 H5 SING N N 20 NWP C7 H6 SING N N 21 NWP C7 H7 SING N N 22 NWP C7 H8 SING N N 23 NWP C8 H9 SING N N 24 NWP C8 H10 SING N N 25 NWP C H11 SING N N 26 NWP C H12 SING N N 27 NWP C H13 SING N N 28 NWP C1 H14 SING N N 29 NWP C2 H15 SING N N 30 NWP C2 H16 SING N N 31 NWP C2 H17 SING N N 32 NWP C3 H18 SING N N 33 NWP C3 H19 SING N N 34 NWP C3 H20 SING N N 35 # # 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 NWP SMILES ACDLabs 12.01 "N1(S(N(C(C)C)C)(=O)=O)CCOC(C)C1" NWP InChI InChI 1.03 "InChI=1S/C9H20N2O3S/c1-8(2)10(4)15(12,13)11-5-6-14-9(3)7-11/h8-9H,5-7H2,1-4H3/t9-/m1/s1" NWP InChIKey InChI 1.03 XYVINBFQYYSZBX-SECBINFHSA-N NWP SMILES_CANONICAL CACTVS 3.385 "CC(C)N(C)[S](=O)(=O)N1CCO[C@H](C)C1" NWP SMILES CACTVS 3.385 "CC(C)N(C)[S](=O)(=O)N1CCO[CH](C)C1" NWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CN(CCO1)S(=O)(=O)N(C)C(C)C" NWP SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(CCO1)S(=O)(=O)N(C)C(C)C" # # 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 NWP "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide" NWP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N},2-dimethyl-~{N}-propan-2-yl-morpholine-4-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NWP "Create component" 2019-05-29 RCSB NWP "Initial release" 2019-07-10 RCSB ##