data_P1Q # _chem_comp.id P1Q _chem_comp.name "1-[(2~{R},5~{S})-2-(3-chlorophenyl)-5-methyl-morpholin-4-yl]-3-methoxy-propan-2-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 Cl N O3" _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 299.793 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P1Q _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6YNM _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 P1Q C10 C1 C 0 1 N N N -1.381 -1.312 4.807 0.347 0.246 -0.059 C10 P1Q 1 P1Q C13 C2 C 0 1 Y N N -3.267 0.632 7.111 -2.175 -1.173 -1.727 C13 P1Q 2 P1Q C15 C3 C 0 1 Y N N -5.363 0.210 8.224 -4.178 -1.804 -0.578 C15 P1Q 3 P1Q C20 C4 C 0 1 N N N -0.468 -3.103 6.704 -0.049 3.014 -0.625 C20 P1Q 4 P1Q C01 C5 C 0 1 N N N 1.139 -3.916 4.903 2.282 3.472 0.155 C01 P1Q 5 P1Q C02 C6 C 0 1 N N S -0.226 -3.233 5.180 1.086 2.525 0.279 C02 P1Q 6 P1Q C11 C7 C 0 1 N N R -1.667 -1.154 6.317 -0.781 0.758 -0.959 C11 P1Q 7 P1Q C12 C8 C 0 1 Y N N -3.012 -0.743 7.032 -1.980 -0.144 -0.825 C12 P1Q 8 P1Q C14 C9 C 0 1 Y N N -4.434 1.112 7.705 -3.275 -2.002 -1.605 C14 P1Q 9 P1Q C16 C10 C 0 1 Y N N -5.137 -1.168 8.147 -3.988 -0.770 0.322 C16 P1Q 10 P1Q C18 C11 C 0 1 Y N N -3.957 -1.648 7.543 -2.886 0.058 0.199 C18 P1Q 11 P1Q N03 N1 N 0 1 N N N -0.194 -1.990 4.572 1.486 1.172 -0.135 N03 P1Q 12 P1Q O19 O1 O 0 1 N N N -1.626 -2.360 7.012 -1.135 2.086 -0.563 O19 P1Q 13 P1Q CL1 CL1 CL 0 0 N N N -6.372 -2.286 8.820 -5.130 -0.512 1.603 CL1 P1Q 14 P1Q H1 H1 H 0 1 N N N -1.316 -0.313 4.351 -0.007 0.188 0.970 H1 P1Q 15 P1Q H2 H2 H 0 1 N N N -2.208 -1.872 4.346 0.659 -0.743 -0.394 H2 P1Q 16 P1Q H3 H3 H 0 1 N N N -2.550 1.331 6.706 -1.469 -1.328 -2.530 H3 P1Q 17 P1Q H4 H4 H 0 1 N N N -6.265 0.579 8.689 -5.038 -2.451 -0.483 H4 P1Q 18 P1Q H5 H5 H 0 1 N N N -0.574 -4.111 7.130 -0.388 3.993 -0.286 H5 P1Q 19 P1Q H6 H6 H 0 1 N N N 0.401 -2.603 7.156 0.308 3.088 -1.652 H6 P1Q 20 P1Q H7 H7 H 0 1 N N N 1.154 -4.911 5.372 1.983 4.475 0.458 H7 P1Q 21 P1Q H8 H8 H 0 1 N N N 1.283 -4.020 3.817 3.089 3.123 0.798 H8 P1Q 22 P1Q H9 H9 H 0 1 N N N 1.949 -3.301 5.323 2.624 3.491 -0.880 H9 P1Q 23 P1Q H10 H10 H 0 1 N N N -1.023 -3.858 4.751 0.744 2.504 1.314 H10 P1Q 24 P1Q H11 H11 H 0 1 N N N -0.887 -0.491 6.719 -0.444 0.766 -1.996 H11 P1Q 25 P1Q H12 H12 H 0 1 N N N -4.617 2.175 7.763 -3.429 -2.803 -2.313 H12 P1Q 26 P1Q H13 H13 H 0 1 N N N -3.780 -2.711 7.473 -2.734 0.863 0.903 H13 P1Q 27 P1Q C1 C12 C 0 1 N N N ? ? ? 2.614 0.687 0.672 C1 P1Q 28 P1Q C2 C13 C 0 1 N N N ? ? ? 3.325 -0.444 -0.073 C2 P1Q 29 P1Q C3 C14 C 0 1 N N N ? ? ? 4.589 -0.842 0.691 C3 P1Q 30 P1Q O1 O2 O 0 1 N N N ? ? ? 5.314 -1.816 -0.063 O1 P1Q 31 P1Q C5 C15 C 0 1 N N N ? ? ? 6.519 -2.258 0.565 C5 P1Q 32 P1Q O2 O3 O 0 1 N N N ? ? ? 2.453 -1.572 -0.171 O2 P1Q 33 P1Q H14 H14 H 0 1 N N N ? ? ? 3.314 1.504 0.847 H14 P1Q 34 P1Q H15 H15 H 0 1 N N N ? ? ? 2.243 0.316 1.628 H15 P1Q 35 P1Q H16 H16 H 0 1 N N N ? ? ? 3.596 -0.106 -1.073 H16 P1Q 36 P1Q H17 H17 H 0 1 N N N ? ? ? 5.214 0.038 0.843 H17 P1Q 37 P1Q H18 H18 H 0 1 N N N ? ? ? 4.313 -1.263 1.657 H18 P1Q 38 P1Q H19 H19 H 0 1 N N N ? ? ? 7.184 -1.407 0.715 H19 P1Q 39 P1Q H20 H20 H 0 1 N N N ? ? ? 6.283 -2.708 1.529 H20 P1Q 40 P1Q H21 H21 H 0 1 N N N ? ? ? 7.011 -2.995 -0.070 H21 P1Q 41 P1Q H22 H22 H 0 1 N N N ? ? ? 2.171 -1.926 0.683 H22 P1Q 42 # # 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 P1Q N03 C10 SING N N 1 P1Q N03 C02 SING N N 2 P1Q C10 C11 SING N N 3 P1Q C01 C02 SING N N 4 P1Q C02 C20 SING N N 5 P1Q C11 O19 SING N N 6 P1Q C11 C12 SING N N 7 P1Q C20 O19 SING N N 8 P1Q C12 C13 DOUB Y N 9 P1Q C12 C18 SING Y N 10 P1Q C13 C14 SING Y N 11 P1Q C18 C16 DOUB Y N 12 P1Q C14 C15 DOUB Y N 13 P1Q C16 C15 SING Y N 14 P1Q C16 CL1 SING N N 15 P1Q C10 H1 SING N N 16 P1Q C10 H2 SING N N 17 P1Q C13 H3 SING N N 18 P1Q C15 H4 SING N N 19 P1Q C20 H5 SING N N 20 P1Q C20 H6 SING N N 21 P1Q C01 H7 SING N N 22 P1Q C01 H8 SING N N 23 P1Q C01 H9 SING N N 24 P1Q C02 H10 SING N N 25 P1Q C11 H11 SING N N 26 P1Q C14 H12 SING N N 27 P1Q C18 H13 SING N N 28 P1Q N03 C1 SING N N 29 P1Q C1 C2 SING N N 30 P1Q C2 C3 SING N N 31 P1Q C3 O1 SING N N 32 P1Q O1 C5 SING N N 33 P1Q C2 O2 SING N N 34 P1Q C1 H14 SING N N 35 P1Q C1 H15 SING N N 36 P1Q C2 H16 SING N N 37 P1Q C3 H17 SING N N 38 P1Q C3 H18 SING N N 39 P1Q C5 H19 SING N N 40 P1Q C5 H20 SING N N 41 P1Q C5 H21 SING N N 42 P1Q O2 H22 SING N N 43 # # 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 P1Q InChI InChI 1.03 "InChI=1S/C15H22ClNO3/c1-11-9-20-15(12-4-3-5-13(16)6-12)8-17(11)7-14(18)10-19-2/h3-6,11,14-15,18H,7-10H2,1-2H3/t11-,14?,15-/m0/s1" P1Q InChIKey InChI 1.03 TXSZONYEDFRDCI-NGKXAEKTSA-N P1Q SMILES_CANONICAL CACTVS 3.385 "COCC(O)CN1C[C@H](OC[C@@H]1C)c2cccc(Cl)c2" P1Q SMILES CACTVS 3.385 "COCC(O)CN1C[CH](OC[CH]1C)c2cccc(Cl)c2" P1Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CO[C@@H](CN1CC(COC)O)c2cccc(c2)Cl" P1Q SMILES "OpenEye OEToolkits" 2.0.7 "CC1COC(CN1CC(COC)O)c2cccc(c2)Cl" # _pdbx_chem_comp_identifier.comp_id P1Q _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 "1-[(2~{R},5~{S})-2-(3-chlorophenyl)-5-methyl-morpholin-4-yl]-3-methoxy-propan-2-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P1Q "Create component" 2020-04-14 PDBE P1Q "Initial release" 2020-07-15 RCSB ##