data_K9Q # _chem_comp.id K9Q _chem_comp.name "(2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-08 _chem_comp.pdbx_modified_date 2019-08-23 _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 339.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K9Q _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 6RN6 _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 K9Q C1 C1 C 0 1 N N N -4.370 -6.116 32.519 -2.590 -3.301 0.083 C1 K9Q 1 K9Q C2 C2 C 0 1 Y N N -5.126 -15.205 38.084 6.607 2.072 -0.342 C2 K9Q 2 K9Q C3 C3 C 0 1 Y N N -6.214 -14.357 38.061 5.695 2.386 0.649 C3 K9Q 3 K9Q C4 C4 C 0 1 Y N N -3.929 -14.814 37.516 6.408 0.965 -1.147 C4 K9Q 4 K9Q C5 C5 C 0 1 Y N N -6.093 -13.108 37.478 4.583 1.592 0.843 C5 K9Q 5 K9Q C6 C6 C 0 1 Y N N -3.824 -13.566 36.936 5.299 0.164 -0.962 C6 K9Q 6 K9Q C7 C7 C 0 1 Y N N -5.669 -10.355 36.557 2.981 -1.502 -0.564 C7 K9Q 7 K9Q C8 C8 C 0 1 Y N N -3.673 -11.122 35.518 2.267 -0.076 1.244 C8 K9Q 8 K9Q C9 C9 C 0 1 Y N N -5.507 -9.105 35.988 1.872 -2.299 -0.366 C9 K9Q 9 K9Q C10 C10 C 0 1 Y N N -3.496 -9.879 34.950 1.158 -0.877 1.430 C10 K9Q 10 K9Q C11 C11 C 0 1 Y N N -4.899 -12.690 36.914 4.380 0.473 0.039 C11 K9Q 11 K9Q C12 C12 C 0 1 Y N N -4.761 -11.378 36.328 3.186 -0.385 0.243 C12 K9Q 12 K9Q C13 C13 C 0 1 Y N N -4.415 -8.869 35.176 0.963 -1.988 0.629 C13 K9Q 13 K9Q C14 C14 C 0 1 N N N -5.546 -9.457 31.998 -2.400 -0.160 -0.430 C14 K9Q 14 K9Q C15 C15 C 0 1 N N N -4.076 -10.262 30.122 -4.137 1.126 0.816 C15 K9Q 15 K9Q C16 C16 C 0 1 N N N -5.200 -12.330 29.830 -4.173 2.980 -0.742 C16 K9Q 16 K9Q C17 C17 C 0 1 N N S -4.838 -10.630 31.374 -2.810 1.212 0.038 C17 K9Q 17 K9Q C18 C18 C 0 1 N N R -4.013 -11.547 29.342 -5.119 2.033 0.039 C18 K9Q 18 K9Q C19 C19 C 0 1 N N N -4.176 -7.536 34.545 -0.250 -2.859 0.837 C19 K9Q 19 K9Q C20 C20 C 0 1 N N S -4.879 -7.368 33.203 -1.401 -2.346 -0.032 C20 K9Q 20 K9Q N21 N1 N 0 1 N N N -4.955 -4.962 33.155 -3.735 -2.749 -0.653 N21 K9Q 21 K9Q N22 N2 N 0 1 N N N -5.800 -11.632 30.955 -3.046 2.092 -1.126 N22 K9Q 22 K9Q N23 N3 N 0 1 N N N -4.626 -8.480 32.312 -1.799 -1.012 0.424 N23 K9Q 23 K9Q O24 O1 O 0 1 N N N -6.753 -9.422 32.216 -2.611 -0.498 -1.576 O24 K9Q 24 K9Q O25 O2 O 0 1 N N N -2.851 -12.300 29.691 -5.944 2.773 0.940 O25 K9Q 25 K9Q H1 H1 H 0 1 N N N -4.654 -6.135 31.456 -2.321 -4.270 -0.337 H1 K9Q 26 K9Q H2 H2 H 0 1 N N N -3.274 -6.068 32.605 -2.859 -3.423 1.133 H2 K9Q 27 K9Q H3 H3 H 0 1 N N N -5.210 -16.177 38.547 7.476 2.696 -0.491 H3 K9Q 28 K9Q H4 H4 H 0 1 N N N -7.154 -14.666 38.495 5.853 3.254 1.272 H4 K9Q 29 K9Q H5 H5 H 0 1 N N N -3.080 -15.481 37.526 7.121 0.727 -1.922 H5 K9Q 30 K9Q H6 H6 H 0 1 N N N -6.946 -12.446 37.462 3.871 1.838 1.618 H6 K9Q 31 K9Q H7 H7 H 0 1 N N N -2.887 -13.266 36.491 5.145 -0.700 -1.591 H7 K9Q 32 K9Q H8 H8 H 0 1 N N N -6.522 -10.539 37.194 3.691 -1.745 -1.341 H8 K9Q 33 K9Q H9 H9 H 0 1 N N N -2.953 -11.904 35.327 2.421 0.788 1.873 H9 K9Q 34 K9Q H10 H10 H 0 1 N N N -6.227 -8.322 36.177 1.715 -3.168 -0.988 H10 K9Q 35 K9Q H11 H11 H 0 1 N N N -2.635 -9.692 34.325 0.445 -0.639 2.205 H11 K9Q 36 K9Q H12 H12 H 0 1 N N N -3.065 -9.906 30.370 -4.501 0.099 0.830 H12 K9Q 37 K9Q H13 H13 H 0 1 N N N -4.609 -9.486 29.554 -4.003 1.495 1.833 H13 K9Q 38 K9Q H14 H14 H 0 1 N N N -5.937 -12.425 29.019 -4.670 3.376 -1.627 H14 K9Q 39 K9Q H15 H15 H 0 1 N N N -4.875 -13.331 30.149 -3.824 3.791 -0.103 H15 K9Q 40 K9Q H16 H16 H 0 1 N N N -4.140 -11.063 32.106 -2.033 1.634 0.675 H16 K9Q 41 K9Q H17 H17 H 0 1 N N N -4.079 -11.358 28.260 -5.729 1.446 -0.647 H17 K9Q 42 K9Q H18 H18 H 0 1 N N N -3.094 -7.412 34.390 -0.012 -3.885 0.556 H18 K9Q 43 K9Q H19 H19 H 0 1 N N N -4.540 -6.756 35.230 -0.544 -2.828 1.886 H19 K9Q 44 K9Q H20 H20 H 0 1 N N N -5.960 -7.266 33.378 -1.076 -2.294 -1.071 H20 K9Q 45 K9Q H21 H21 H 0 1 N N N -4.623 -4.131 32.709 -3.491 -2.566 -1.615 H21 K9Q 46 K9Q H22 H22 H 0 1 N N N -5.951 -5.008 33.077 -4.534 -3.361 -0.592 H22 K9Q 47 K9Q H24 H24 H 0 1 N N N -6.655 -11.195 30.675 -3.274 1.553 -1.947 H24 K9Q 48 K9Q H26 H26 H 0 1 N N N -3.720 -8.544 31.895 -1.631 -0.742 1.340 H26 K9Q 49 K9Q H27 H27 H 0 1 N N N -2.074 -11.838 29.399 -6.525 3.413 0.507 H27 K9Q 50 # # 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 K9Q C18 O25 SING N N 1 K9Q C18 C16 SING N N 2 K9Q C18 C15 SING N N 3 K9Q C16 N22 SING N N 4 K9Q C15 C17 SING N N 5 K9Q N22 C17 SING N N 6 K9Q C17 C14 SING N N 7 K9Q C14 O24 DOUB N N 8 K9Q C14 N23 SING N N 9 K9Q N23 C20 SING N N 10 K9Q C1 N21 SING N N 11 K9Q C1 C20 SING N N 12 K9Q C20 C19 SING N N 13 K9Q C19 C13 SING N N 14 K9Q C10 C13 DOUB Y N 15 K9Q C10 C8 SING Y N 16 K9Q C13 C9 SING Y N 17 K9Q C8 C12 DOUB Y N 18 K9Q C9 C7 DOUB Y N 19 K9Q C12 C7 SING Y N 20 K9Q C12 C11 SING N N 21 K9Q C11 C6 DOUB Y N 22 K9Q C11 C5 SING Y N 23 K9Q C6 C4 SING Y N 24 K9Q C5 C3 DOUB Y N 25 K9Q C4 C2 DOUB Y N 26 K9Q C3 C2 SING Y N 27 K9Q C1 H1 SING N N 28 K9Q C1 H2 SING N N 29 K9Q C2 H3 SING N N 30 K9Q C3 H4 SING N N 31 K9Q C4 H5 SING N N 32 K9Q C5 H6 SING N N 33 K9Q C6 H7 SING N N 34 K9Q C7 H8 SING N N 35 K9Q C8 H9 SING N N 36 K9Q C9 H10 SING N N 37 K9Q C10 H11 SING N N 38 K9Q C15 H12 SING N N 39 K9Q C15 H13 SING N N 40 K9Q C16 H14 SING N N 41 K9Q C16 H15 SING N N 42 K9Q C17 H16 SING N N 43 K9Q C18 H17 SING N N 44 K9Q C19 H18 SING N N 45 K9Q C19 H19 SING N N 46 K9Q C20 H20 SING N N 47 K9Q N21 H21 SING N N 48 K9Q N21 H22 SING N N 49 K9Q N22 H24 SING N N 50 K9Q N23 H26 SING N N 51 K9Q O25 H27 SING N N 52 # # 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 K9Q InChI InChI 1.03 "InChI=1S/C20H25N3O2/c21-12-17(23-20(25)19-11-18(24)13-22-19)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-19,22,24H,10-13,21H2,(H,23,25)/t17-,18+,19-/m0/s1" K9Q InChIKey InChI 1.03 WUFQVJYTXQDLCX-OTWHNJEPSA-N K9Q SMILES_CANONICAL CACTVS 3.385 "NC[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H]3C[C@@H](O)CN3" K9Q SMILES CACTVS 3.385 "NC[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)[CH]3C[CH](O)CN3" K9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)C[C@@H](CN)NC(=O)[C@@H]3C[C@H](CN3)O" K9Q SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)CC(CN)NC(=O)C3CC(CN3)O" # _pdbx_chem_comp_identifier.comp_id K9Q _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~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K9Q "Create component" 2019-05-08 PDBE K9Q "Initial release" 2019-08-28 RCSB ##