data_P0Z # _chem_comp.id P0Z _chem_comp.name "3-[(2~{R})-5,5-dimethyl-2-phenyl-morpholin-4-yl]-~{N}-(methylcarbamoyl)propanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N3 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 319.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0Z _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 6YNL _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 P0Z C15 C1 C 0 1 N N R -1.155 -0.586 7.020 2.006 0.072 -0.395 C15 P0Z 1 P0Z C17 C2 C 0 1 Y N N -3.663 -0.872 7.660 4.215 1.163 0.047 C17 P0Z 2 P0Z C20 C3 C 0 1 Y N N -3.986 1.907 7.754 3.085 3.680 -0.135 C20 P0Z 3 P0Z C21 C4 C 0 1 Y N N -2.743 1.352 7.435 2.297 2.556 -0.294 C21 P0Z 4 P0Z C01 C5 C 0 1 N N N 1.254 -3.255 5.215 0.748 -3.967 -0.099 C01 P0Z 5 P0Z C02 C6 C 0 1 N N N -0.215 -2.787 5.480 1.588 -2.705 0.108 C02 P0Z 6 P0Z C03 C7 C 0 1 N N N -1.181 -3.790 4.797 2.813 -3.041 0.961 C03 P0Z 7 P0Z C14 C8 C 0 1 N N N -0.376 -0.444 5.697 1.550 -0.446 0.972 C14 P0Z 8 P0Z C16 C9 C 0 1 Y N N -2.575 -0.034 7.384 2.863 1.297 -0.209 C16 P0Z 9 P0Z C18 C10 C 0 1 Y N N -4.908 -0.318 7.978 5.001 2.287 0.217 C18 P0Z 10 P0Z C19 C11 C 0 1 Y N N -5.071 1.070 8.023 4.436 3.546 0.127 C19 P0Z 11 P0Z C23 C12 C 0 1 N N N -0.536 -2.803 6.987 2.043 -2.165 -1.250 C23 P0Z 12 P0Z N04 N1 N 0 1 N N N -0.442 -1.555 4.864 0.780 -1.684 0.790 N04 P0Z 13 P0Z O22 O1 O 0 1 N N N -1.548 -1.895 7.298 2.764 -0.945 -1.055 O22 P0Z 14 P0Z H1 H1 H 0 1 N N N -0.479 -0.250 7.820 1.134 0.325 -0.998 H1 P0Z 15 P0Z H2 H2 H 0 1 N N N -3.541 -1.945 7.627 4.656 0.180 0.118 H2 P0Z 16 P0Z H3 H3 H 0 1 N N N -4.107 2.980 7.792 2.644 4.663 -0.206 H3 P0Z 17 P0Z H4 H4 H 0 1 N N N -1.905 2.001 7.226 1.242 2.661 -0.499 H4 P0Z 18 P0Z H5 H5 H 0 1 N N N 1.954 -2.554 5.693 1.347 -4.723 -0.608 H5 P0Z 19 P0Z H6 H6 H 0 1 N N N 1.399 -4.262 5.634 0.425 -4.352 0.868 H6 P0Z 20 P0Z H7 H7 H 0 1 N N N 1.441 -3.279 4.131 -0.125 -3.727 -0.706 H7 P0Z 21 P0Z H8 H8 H 0 1 N N N -1.050 -4.787 5.242 3.413 -3.797 0.454 H8 P0Z 22 P0Z H9 H9 H 0 1 N N N -2.219 -3.457 4.944 3.411 -2.142 1.108 H9 P0Z 23 P0Z H10 H10 H 0 1 N N N -0.960 -3.837 3.720 2.489 -3.424 1.928 H10 P0Z 24 P0Z H11 H11 H 0 1 N N N 0.681 -0.259 5.939 2.422 -0.648 1.594 H11 P0Z 25 P0Z H12 H12 H 0 1 N N N -0.783 0.419 5.150 0.925 0.305 1.456 H12 P0Z 26 P0Z H13 H13 H 0 1 N N N -5.746 -0.965 8.190 6.056 2.182 0.422 H13 P0Z 27 P0Z H14 H14 H 0 1 N N N -6.034 1.494 8.265 5.052 4.424 0.251 H14 P0Z 28 P0Z H15 H15 H 0 1 N N N -0.861 -3.814 7.274 2.690 -2.897 -1.735 H15 P0Z 29 P0Z H16 H16 H 0 1 N N N 0.371 -2.536 7.550 1.172 -1.977 -1.878 H16 P0Z 30 P0Z C1 C13 C 0 1 N N N ? ? ? -0.468 -1.425 0.058 C1 P0Z 31 P0Z C2 C14 C 0 1 N N N ? ? ? -1.389 -0.554 0.913 C2 P0Z 32 P0Z C3 C15 C 0 1 N N N ? ? ? -2.668 -0.288 0.162 C3 P0Z 33 P0Z N1 N2 N 0 1 N N N ? ? ? -3.636 0.463 0.724 N1 P0Z 34 P0Z C5 C16 C 0 1 N N N ? ? ? -4.780 0.701 0.052 C5 P0Z 35 P0Z N2 N3 N 0 1 N N N ? ? ? -5.748 1.452 0.614 N2 P0Z 36 P0Z C7 C17 C 0 1 N N N ? ? ? -6.991 1.711 -0.116 C7 P0Z 37 P0Z O1 O2 O 0 1 N N N ? ? ? -2.827 -0.750 -0.948 O1 P0Z 38 P0Z O2 O3 O 0 1 N N N ? ? ? -4.939 0.238 -1.060 O2 P0Z 39 P0Z H17 H17 H 0 1 N N N ? ? ? -0.241 -0.908 -0.875 H17 P0Z 40 P0Z H18 H18 H 0 1 N N N ? ? ? -0.963 -2.371 -0.162 H18 P0Z 41 P0Z H19 H19 H 0 1 N N N ? ? ? -1.616 -1.071 1.845 H19 P0Z 42 P0Z H20 H20 H 0 1 N N N ? ? ? -0.894 0.392 1.133 H20 P0Z 43 P0Z H21 H21 H 0 1 N N N ? ? ? -3.509 0.833 1.612 H21 P0Z 44 P0Z H22 H22 H 0 1 N N N ? ? ? -5.621 1.822 1.502 H22 P0Z 45 P0Z H23 H23 H 0 1 N N N ? ? ? -6.765 2.228 -1.049 H23 P0Z 46 P0Z H24 H24 H 0 1 N N N ? ? ? -7.487 0.765 -0.336 H24 P0Z 47 P0Z H25 H25 H 0 1 N N N ? ? ? -7.648 2.332 0.493 H25 P0Z 48 # # 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 P0Z C03 C02 SING N N 1 P0Z N04 C02 SING N N 2 P0Z N04 C14 SING N N 3 P0Z C01 C02 SING N N 4 P0Z C02 C23 SING N N 5 P0Z C14 C15 SING N N 6 P0Z C23 O22 SING N N 7 P0Z C15 O22 SING N N 8 P0Z C15 C16 SING N N 9 P0Z C16 C21 DOUB Y N 10 P0Z C16 C17 SING Y N 11 P0Z C21 C20 SING Y N 12 P0Z C17 C18 DOUB Y N 13 P0Z C20 C19 DOUB Y N 14 P0Z C18 C19 SING Y N 15 P0Z C15 H1 SING N N 16 P0Z C17 H2 SING N N 17 P0Z C20 H3 SING N N 18 P0Z C21 H4 SING N N 19 P0Z C01 H5 SING N N 20 P0Z C01 H6 SING N N 21 P0Z C01 H7 SING N N 22 P0Z C03 H8 SING N N 23 P0Z C03 H9 SING N N 24 P0Z C03 H10 SING N N 25 P0Z C14 H11 SING N N 26 P0Z C14 H12 SING N N 27 P0Z C18 H13 SING N N 28 P0Z C19 H14 SING N N 29 P0Z C23 H15 SING N N 30 P0Z C23 H16 SING N N 31 P0Z N04 C1 SING N N 32 P0Z C1 C2 SING N N 33 P0Z C2 C3 SING N N 34 P0Z C3 N1 SING N N 35 P0Z N1 C5 SING N N 36 P0Z C5 N2 SING N N 37 P0Z N2 C7 SING N N 38 P0Z C3 O1 DOUB N N 39 P0Z C5 O2 DOUB N N 40 P0Z C1 H17 SING N N 41 P0Z C1 H18 SING N N 42 P0Z C2 H19 SING N N 43 P0Z C2 H20 SING N N 44 P0Z N1 H21 SING N N 45 P0Z N2 H22 SING N N 46 P0Z C7 H23 SING N N 47 P0Z C7 H24 SING N N 48 P0Z C7 H25 SING N N 49 # # 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 P0Z InChI InChI 1.03 "InChI=1S/C17H25N3O3/c1-17(2)12-23-14(13-7-5-4-6-8-13)11-20(17)10-9-15(21)19-16(22)18-3/h4-8,14H,9-12H2,1-3H3,(H2,18,19,21,22)/t14-/m0/s1" P0Z InChIKey InChI 1.03 IDBQMLQPFSYUGO-AWEZNQCLSA-N P0Z SMILES_CANONICAL CACTVS 3.385 "CNC(=O)NC(=O)CCN1C[C@H](OCC1(C)C)c2ccccc2" P0Z SMILES CACTVS 3.385 "CNC(=O)NC(=O)CCN1C[CH](OCC1(C)C)c2ccccc2" P0Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CO[C@@H](CN1CCC(=O)NC(=O)NC)c2ccccc2)C" P0Z SMILES "OpenEye OEToolkits" 2.0.7 "CC1(COC(CN1CCC(=O)NC(=O)NC)c2ccccc2)C" # _pdbx_chem_comp_identifier.comp_id P0Z _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 "3-[(2~{R})-5,5-dimethyl-2-phenyl-morpholin-4-yl]-~{N}-(methylcarbamoyl)propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P0Z "Create component" 2020-04-14 PDBE P0Z "Initial release" 2020-07-15 RCSB ##