data_P0Q # _chem_comp.id P0Q _chem_comp.name "(2~{R},3~{R})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 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 239.741 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0Q _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 6YNI _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 P0Q CAA C1 C 0 1 N N N -1.374 -0.025 4.405 -1.100 2.187 1.387 CAA P0Q 1 P0Q CAB C2 C 0 1 N N N -1.285 -4.482 4.982 -2.741 -1.745 0.919 CAB P0Q 2 P0Q CAC C3 C 0 1 N N N 1.203 -4.008 5.098 -4.734 -0.705 -0.173 CAC P0Q 3 P0Q CAE C4 C 0 1 Y N N -4.548 1.045 7.552 2.783 2.010 -0.421 CAE P0Q 4 P0Q CAF C5 C 0 1 Y N N -5.513 0.116 7.922 3.491 0.862 -0.118 CAF P0Q 5 P0Q CAG C6 C 0 1 Y N N -3.290 0.618 7.114 1.410 1.955 -0.573 CAG P0Q 6 P0Q CAH C7 C 0 1 Y N N -3.977 -1.658 7.417 1.453 -0.397 -0.130 CAH P0Q 7 P0Q CAI C8 C 0 1 N N N -0.258 -3.206 6.897 -2.529 -0.719 -1.351 CAI P0Q 8 P0Q CAL C9 C 0 1 Y N N -5.233 -1.234 7.856 2.826 -0.342 0.028 CAL P0Q 9 P0Q CAM C10 C 0 1 Y N N -3.013 -0.736 7.037 0.744 0.753 -0.423 CAM P0Q 10 P0Q CAN C11 C 0 1 N N R -1.527 -1.418 5.068 -1.424 0.819 0.782 CAN P0Q 11 P0Q CAO C12 C 0 1 N N R -1.629 -1.264 6.571 -0.752 0.695 -0.588 CAO P0Q 12 P0Q CAP C13 C 0 1 N N N -0.195 -3.433 5.411 -3.218 -0.609 0.012 CAP P0Q 13 P0Q NAJ N1 N 0 1 N N N -0.384 -2.209 4.660 -2.879 0.684 0.624 NAJ P0Q 14 P0Q OAK O1 O 0 1 N N N -1.473 -2.529 7.249 -1.119 -0.554 -1.181 OAK P0Q 15 P0Q CL1 CL1 CL 0 0 N N N -6.465 -2.452 8.330 3.716 -1.787 0.395 CL1 P0Q 16 P0Q H1 H1 H 0 1 N N N -2.225 0.612 4.689 -1.471 2.972 0.729 H1 P0Q 17 P0Q H2 H2 H 0 1 N N N -0.437 0.441 4.744 -1.579 2.275 2.363 H2 P0Q 18 P0Q H3 H3 H 0 1 N N N -1.351 -0.140 3.311 -0.021 2.288 1.501 H3 P0Q 19 P0Q H4 H4 H 0 1 N N N -1.143 -5.413 5.551 -2.991 -2.703 0.464 H4 P0Q 20 P0Q H5 H5 H 0 1 N N N -2.286 -4.075 5.188 -1.661 -1.675 1.050 H5 P0Q 21 P0Q H6 H6 H 0 1 N N N -1.188 -4.692 3.907 -3.231 -1.665 1.890 H6 P0Q 22 P0Q H7 H7 H 0 1 N N N 1.353 -4.938 5.666 -5.224 -0.625 0.797 H7 P0Q 23 P0Q H8 H8 H 0 1 N N N 1.280 -4.219 4.021 -5.074 0.104 -0.819 H8 P0Q 24 P0Q H9 H9 H 0 1 N N N 1.973 -3.276 5.384 -4.985 -1.663 -0.628 H9 P0Q 25 P0Q H10 H10 H 0 1 N N N -4.770 2.101 7.603 3.302 2.950 -0.535 H10 P0Q 26 P0Q H11 H11 H 0 1 N N N -6.482 0.450 8.261 4.563 0.906 0.004 H11 P0Q 27 P0Q H12 H12 H 0 1 N N N -2.538 1.342 6.837 0.857 2.852 -0.810 H12 P0Q 28 P0Q H13 H13 H 0 1 N N N -3.754 -2.714 7.373 0.933 -1.337 -0.016 H13 P0Q 29 P0Q H14 H14 H 0 1 N N N -0.221 -4.176 7.414 -2.732 -1.699 -1.783 H14 P0Q 30 P0Q H15 H15 H 0 1 N N N 0.601 -2.593 7.207 -2.909 0.057 -2.015 H15 P0Q 31 P0Q H16 H16 H 0 1 N N N -2.452 -1.881 4.694 -1.054 0.033 1.441 H16 P0Q 32 P0Q H17 H17 H 0 1 N N N -0.856 -0.559 6.911 -1.080 1.513 -1.229 H17 P0Q 33 P0Q H18 H18 H 0 1 N N N -0.500 -2.450 3.696 -3.352 0.801 1.508 H18 P0Q 34 # # 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 P0Q CAA CAN SING N N 1 P0Q NAJ CAN SING N N 2 P0Q NAJ CAP SING N N 3 P0Q CAB CAP SING N N 4 P0Q CAN CAO SING N N 5 P0Q CAC CAP SING N N 6 P0Q CAP CAI SING N N 7 P0Q CAO CAM SING N N 8 P0Q CAO OAK SING N N 9 P0Q CAI OAK SING N N 10 P0Q CAM CAG DOUB Y N 11 P0Q CAM CAH SING Y N 12 P0Q CAG CAE SING Y N 13 P0Q CAH CAL DOUB Y N 14 P0Q CAE CAF DOUB Y N 15 P0Q CAL CAF SING Y N 16 P0Q CAL CL1 SING N N 17 P0Q CAA H1 SING N N 18 P0Q CAA H2 SING N N 19 P0Q CAA H3 SING N N 20 P0Q CAB H4 SING N N 21 P0Q CAB H5 SING N N 22 P0Q CAB H6 SING N N 23 P0Q CAC H7 SING N N 24 P0Q CAC H8 SING N N 25 P0Q CAC H9 SING N N 26 P0Q CAE H10 SING N N 27 P0Q CAF H11 SING N N 28 P0Q CAG H12 SING N N 29 P0Q CAH H13 SING N N 30 P0Q CAI H14 SING N N 31 P0Q CAI H15 SING N N 32 P0Q CAN H16 SING N N 33 P0Q CAO H17 SING N N 34 P0Q NAJ H18 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 P0Q InChI InChI 1.03 "InChI=1S/C13H18ClNO/c1-9-12(16-8-13(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,12,15H,8H2,1-3H3/t9-,12+/m1/s1" P0Q InChIKey InChI 1.03 KLPHSXVQSDRPPX-SKDRFNHKSA-N P0Q SMILES_CANONICAL CACTVS 3.385 "C[C@H]1NC(C)(C)CO[C@@H]1c2cccc(Cl)c2" P0Q SMILES CACTVS 3.385 "C[CH]1NC(C)(C)CO[CH]1c2cccc(Cl)c2" P0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@H](OCC(N1)(C)C)c2cccc(c2)Cl" P0Q SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(OCC(N1)(C)C)c2cccc(c2)Cl" # _pdbx_chem_comp_identifier.comp_id P0Q _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},3~{R})-2-(3-chlorophenyl)-3,5,5-trimethyl-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 P0Q "Create component" 2020-04-14 PDBE P0Q "Initial release" 2020-07-15 RCSB ##