data_P0N # _chem_comp.id P0N _chem_comp.name "(2~{R})-2-(2-chlorophenyl)-5,5-dimethyl-morpholine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-14 _chem_comp.pdbx_modified_date 2020-07-10 _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 225.715 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0N _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 6YNJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 P0N C10 C1 C 0 1 Y N N 26.217 -23.814 31.157 3.662 1.401 -0.249 C10 P0N 1 P0N C15 C2 C 0 1 N N N 24.902 -28.617 27.264 -2.420 0.396 1.245 C15 P0N 2 P0N C01 C3 C 0 1 N N N 22.602 -28.996 28.124 -3.135 1.303 -0.972 C01 P0N 3 P0N C02 C4 C 0 1 N N N 23.418 -28.488 26.912 -3.073 0.050 -0.096 C02 P0N 4 P0N C03 C5 C 0 1 N N N 23.078 -29.382 25.698 -4.489 -0.476 0.145 C03 P0N 5 P0N C05 C6 C 0 1 N N N 23.559 -26.130 27.465 -0.896 -0.517 -0.987 C05 P0N 6 P0N C06 C7 C 0 1 N N R 25.042 -26.315 27.821 -0.265 -0.166 0.364 C06 P0N 7 P0N C07 C8 C 0 1 Y N N 25.464 -25.417 28.997 1.120 0.387 0.144 C07 P0N 8 P0N C08 C9 C 0 1 Y N N 25.721 -25.992 30.244 1.315 1.753 0.070 C08 P0N 9 P0N C09 C10 C 0 1 Y N N 26.097 -25.191 31.321 2.585 2.260 -0.132 C09 P0N 10 P0N C11 C11 C 0 1 Y N N 25.967 -23.238 29.913 3.469 0.035 -0.170 C11 P0N 11 P0N C12 C12 C 0 1 Y N N 25.589 -24.034 28.835 2.197 -0.473 0.026 C12 P0N 12 P0N N04 N1 N 0 1 N N N 23.024 -27.140 26.608 -2.273 -0.983 -0.772 N04 P0N 13 P0N O14 O1 O 0 1 N N N 25.317 -27.654 28.232 -1.072 0.816 1.020 O14 P0N 14 P0N CL1 CL1 CL 0 0 N N N 25.268 -23.268 27.248 1.952 -2.189 0.119 CL1 P0N 15 P0N H1 H1 H 0 1 N N N 26.503 -23.193 31.993 4.655 1.797 -0.407 H1 P0N 16 P0N H2 H2 H 0 1 N N N 25.083 -29.624 27.667 -2.977 1.201 1.724 H2 P0N 17 P0N H3 H3 H 0 1 N N N 25.496 -28.476 26.349 -2.425 -0.483 1.890 H3 P0N 18 P0N H4 H4 H 0 1 N N N 22.826 -28.375 29.004 -2.125 1.676 -1.145 H4 P0N 19 P0N H5 H5 H 0 1 N N N 21.528 -28.933 27.895 -3.599 1.056 -1.927 H5 P0N 20 P0N H6 H6 H 0 1 N N N 22.871 -30.041 28.335 -3.724 2.069 -0.469 H6 P0N 21 P0N H7 H7 H 0 1 N N N 23.373 -30.420 25.912 -5.080 0.289 0.650 H7 P0N 22 P0N H8 H8 H 0 1 N N N 21.996 -29.341 25.504 -4.953 -0.722 -0.810 H8 P0N 23 P0N H9 H9 H 0 1 N N N 23.623 -29.021 24.813 -4.444 -1.369 0.768 H9 P0N 24 P0N H10 H10 H 0 1 N N N 23.445 -25.158 26.963 -0.905 0.366 -1.625 H10 P0N 25 P0N H11 H11 H 0 1 N N N 22.979 -26.130 28.400 -0.315 -1.306 -1.465 H11 P0N 26 P0N H12 H12 H 0 1 N N N 25.651 -26.055 26.943 -0.207 -1.061 0.982 H12 P0N 27 P0N H13 H13 H 0 1 N N N 25.628 -27.060 30.374 0.475 2.425 0.169 H13 P0N 28 P0N H14 H14 H 0 1 N N N 26.295 -25.639 32.283 2.737 3.327 -0.197 H14 P0N 29 P0N H15 H15 H 0 1 N N N 26.067 -22.170 29.785 4.310 -0.636 -0.262 H15 P0N 30 P0N H16 H16 H 0 1 N N N 23.318 -26.937 25.674 -2.286 -1.847 -0.252 H16 P0N 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 P0N C03 C02 SING N N 1 P0N N04 C02 SING N N 2 P0N N04 C05 SING N N 3 P0N C02 C15 SING N N 4 P0N C02 C01 SING N N 5 P0N CL1 C12 SING N N 6 P0N C15 O14 SING N N 7 P0N C05 C06 SING N N 8 P0N C06 O14 SING N N 9 P0N C06 C07 SING N N 10 P0N C12 C07 DOUB Y N 11 P0N C12 C11 SING Y N 12 P0N C07 C08 SING Y N 13 P0N C11 C10 DOUB Y N 14 P0N C08 C09 DOUB Y N 15 P0N C10 C09 SING Y N 16 P0N C10 H1 SING N N 17 P0N C15 H2 SING N N 18 P0N C15 H3 SING N N 19 P0N C01 H4 SING N N 20 P0N C01 H5 SING N N 21 P0N C01 H6 SING N N 22 P0N C03 H7 SING N N 23 P0N C03 H8 SING N N 24 P0N C03 H9 SING N N 25 P0N C05 H10 SING N N 26 P0N C05 H11 SING N N 27 P0N C06 H12 SING N N 28 P0N C08 H13 SING N N 29 P0N C09 H14 SING N N 30 P0N C11 H15 SING N N 31 P0N N04 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 P0N InChI InChI 1.03 "InChI=1S/C12H16ClNO/c1-12(2)8-15-11(7-14-12)9-5-3-4-6-10(9)13/h3-6,11,14H,7-8H2,1-2H3/t11-/m0/s1" P0N InChIKey InChI 1.03 DFWMZTVATFWCIA-NSHDSACASA-N P0N SMILES_CANONICAL CACTVS 3.385 "CC1(C)CO[C@@H](CN1)c2ccccc2Cl" P0N SMILES CACTVS 3.385 "CC1(C)CO[CH](CN1)c2ccccc2Cl" P0N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CO[C@@H](CN1)c2ccccc2Cl)C" P0N SMILES "OpenEye OEToolkits" 2.0.7 "CC1(COC(CN1)c2ccccc2Cl)C" # _pdbx_chem_comp_identifier.comp_id P0N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-(2-chlorophenyl)-5,5-dimethyl-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 P0N "Create component" 2020-04-14 PDBE P0N "Initial release" 2020-07-15 RCSB ##