data_NW4 # _chem_comp.id NW4 _chem_comp.name "3-cyclohexyl-1-(morpholin-4-yl)propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H23 N 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 225.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NW4 _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 5QRC _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 NW4 N1 N1 N 0 1 N N N 41.693 -46.314 14.058 -2.382 -0.159 -0.384 N1 NW4 1 NW4 C4 C1 C 0 1 N N N 38.497 -43.204 13.077 2.519 -0.144 0.393 C4 NW4 2 NW4 C5 C2 C 0 1 N N N 38.461 -41.885 13.839 2.821 0.761 -0.804 C5 NW4 3 NW4 C6 C3 C 0 1 N N N 37.041 -41.390 14.095 4.092 1.566 -0.527 C6 NW4 4 NW4 C7 C4 C 0 1 N N N 36.291 -42.360 14.978 5.264 0.608 -0.304 C7 NW4 5 NW4 C8 C5 C 0 1 N N N 36.525 -43.803 14.566 4.962 -0.296 0.893 C8 NW4 6 NW4 C10 C6 C 0 1 N N N 41.975 -46.800 15.411 -3.618 -0.912 -0.650 C10 NW4 7 NW4 C13 C7 C 0 1 N N N 42.865 -45.727 13.401 -2.477 1.304 -0.256 C13 NW4 8 NW4 C1 C8 C 0 1 N N N 40.471 -46.458 13.509 -1.199 -0.791 -0.256 C1 NW4 9 NW4 C11 C9 C 0 1 N N N 43.455 -46.721 15.691 -4.677 -0.479 0.369 C11 NW4 10 NW4 C12 C10 C 0 1 N N N 43.559 -44.777 14.346 -3.593 1.629 0.744 C12 NW4 11 NW4 C2 C11 C 0 1 N N N 39.937 -45.320 12.677 0.054 0.002 0.016 C2 NW4 12 NW4 C3 C12 C 0 1 N N N 39.642 -44.089 13.546 1.248 -0.949 0.116 C3 NW4 13 NW4 C9 C13 C 0 1 N N N 37.151 -43.910 13.179 3.691 -1.102 0.616 C9 NW4 14 NW4 O1 O1 O 0 1 N N N 39.775 -47.437 13.760 -1.141 -1.998 -0.361 O1 NW4 15 NW4 O2 O2 O 0 1 N N N 43.942 -45.387 15.578 -4.787 0.947 0.356 O2 NW4 16 NW4 H1 H1 H 0 1 N N N 38.670 -42.970 12.016 2.375 0.468 1.283 H1 NW4 17 NW4 H2 H2 H 0 1 N N N 38.965 -42.024 14.807 2.965 0.149 -1.694 H2 NW4 18 NW4 H3 H3 H 0 1 N N N 38.998 -41.125 13.252 1.986 1.443 -0.963 H3 NW4 19 NW4 H4 H4 H 0 1 N N N 37.084 -40.409 14.591 4.307 2.210 -1.380 H4 NW4 20 NW4 H5 H5 H 0 1 N N N 36.513 -41.293 13.135 3.948 2.178 0.363 H5 NW4 21 NW4 H6 H6 H 0 1 N N N 36.628 -42.228 16.017 5.408 -0.004 -1.194 H6 NW4 22 NW4 H7 H7 H 0 1 N N N 35.215 -42.142 14.911 6.169 1.182 -0.107 H7 NW4 23 NW4 H8 H8 H 0 1 N N N 35.560 -44.331 14.561 5.797 -0.979 1.052 H8 NW4 24 NW4 H9 H9 H 0 1 N N N 37.198 -44.276 15.296 4.818 0.315 1.783 H9 NW4 25 NW4 H10 H10 H 0 1 N N N 41.433 -46.181 16.141 -3.969 -0.696 -1.660 H10 NW4 26 NW4 H11 H11 H 0 1 N N N 41.643 -47.845 15.499 -3.426 -1.980 -0.549 H11 NW4 27 NW4 H12 H12 H 0 1 N N N 43.561 -46.528 13.112 -1.531 1.703 0.107 H12 NW4 28 NW4 H13 H13 H 0 1 N N N 42.544 -45.179 12.503 -2.714 1.743 -1.225 H13 NW4 29 NW4 H14 H14 H 0 1 N N N 43.645 -47.084 16.712 -5.639 -0.920 0.105 H14 NW4 30 NW4 H15 H15 H 0 1 N N N 43.989 -47.358 14.970 -4.384 -0.813 1.364 H15 NW4 31 NW4 H16 H16 H 0 1 N N N 44.463 -44.391 13.852 -3.295 1.303 1.741 H16 NW4 32 NW4 H17 H17 H 0 1 N N N 42.877 -43.943 14.566 -3.773 2.704 0.751 H17 NW4 33 NW4 H18 H18 H 0 1 N N N 40.684 -45.051 11.915 0.219 0.710 -0.796 H18 NW4 34 NW4 H19 H19 H 0 1 N N N 39.008 -45.642 12.183 -0.058 0.545 0.955 H19 NW4 35 NW4 H20 H20 H 0 1 N N N 39.402 -44.442 14.560 1.359 -1.492 -0.822 H20 NW4 36 NW4 H21 H21 H 0 1 N N N 40.553 -43.473 13.578 1.082 -1.657 0.928 H21 NW4 37 NW4 H22 H22 H 0 1 N N N 36.463 -43.460 12.448 3.476 -1.746 1.469 H22 NW4 38 NW4 H23 H23 H 0 1 N N N 37.294 -44.974 12.940 3.835 -1.713 -0.275 H23 NW4 39 # # 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 NW4 C2 C1 SING N N 1 NW4 C2 C3 SING N N 2 NW4 C4 C9 SING N N 3 NW4 C4 C3 SING N N 4 NW4 C4 C5 SING N N 5 NW4 C9 C8 SING N N 6 NW4 C13 N1 SING N N 7 NW4 C13 C12 SING N N 8 NW4 C1 O1 DOUB N N 9 NW4 C1 N1 SING N N 10 NW4 C5 C6 SING N N 11 NW4 N1 C10 SING N N 12 NW4 C6 C7 SING N N 13 NW4 C12 O2 SING N N 14 NW4 C8 C7 SING N N 15 NW4 C10 C11 SING N N 16 NW4 O2 C11 SING N N 17 NW4 C4 H1 SING N N 18 NW4 C5 H2 SING N N 19 NW4 C5 H3 SING N N 20 NW4 C6 H4 SING N N 21 NW4 C6 H5 SING N N 22 NW4 C7 H6 SING N N 23 NW4 C7 H7 SING N N 24 NW4 C8 H8 SING N N 25 NW4 C8 H9 SING N N 26 NW4 C10 H10 SING N N 27 NW4 C10 H11 SING N N 28 NW4 C13 H12 SING N N 29 NW4 C13 H13 SING N N 30 NW4 C11 H14 SING N N 31 NW4 C11 H15 SING N N 32 NW4 C12 H16 SING N N 33 NW4 C12 H17 SING N N 34 NW4 C2 H18 SING N N 35 NW4 C2 H19 SING N N 36 NW4 C3 H20 SING N N 37 NW4 C3 H21 SING N N 38 NW4 C9 H22 SING N N 39 NW4 C9 H23 SING N N 40 # # 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 NW4 SMILES ACDLabs 12.01 "N1(CCOCC1)C(=O)CCC2CCCCC2" NW4 InChI InChI 1.03 "InChI=1S/C13H23NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h12H,1-11H2" NW4 InChIKey InChI 1.03 KUIOCGNNDZSGKS-UHFFFAOYSA-N NW4 SMILES_CANONICAL CACTVS 3.385 "O=C(CCC1CCCCC1)N2CCOCC2" NW4 SMILES CACTVS 3.385 "O=C(CCC1CCCCC1)N2CCOCC2" NW4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)CCC(=O)N2CCOCC2" NW4 SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)CCC(=O)N2CCOCC2" # # 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 NW4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-cyclohexyl-1-(morpholin-4-yl)propan-1-one" NW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 3-cyclohexyl-1-morpholin-4-yl-propan-1-one # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NW4 "Create component" 2019-05-28 RCSB NW4 "Initial release" 2019-08-07 RCSB ##