data_K9W # _chem_comp.id K9W _chem_comp.name "(2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N4 O" _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 348.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K9W _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 6RN7 _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 K9W C1 C1 C 0 1 N N N 36.153 32.249 23.395 -7.299 1.457 0.282 C1 K9W 1 K9W C2 C2 C 0 1 N N N 26.794 24.907 21.255 4.050 -2.686 0.100 C2 K9W 2 K9W C3 C3 C 0 1 Y N N 34.556 30.605 24.190 -5.603 -0.137 1.049 C3 K9W 3 K9W C7 C4 C 0 1 Y N N 30.892 28.471 23.661 -1.767 -1.936 0.645 C7 K9W 4 K9W C8 C5 C 0 1 Y N N 30.773 29.250 21.422 -1.328 -0.570 -1.294 C8 K9W 5 K9W C9 C6 C 0 1 Y N N 29.713 27.775 23.495 -0.525 -2.521 0.507 C9 K9W 6 K9W C10 C7 C 0 1 Y N N 29.589 28.563 21.239 -0.085 -1.158 -1.418 C10 K9W 7 K9W C11 C8 C 0 1 Y N N 34.975 31.475 23.207 -6.010 0.848 0.145 C11 K9W 8 K9W C12 C9 C 0 1 Y N N 32.678 29.971 22.818 -3.514 -0.329 -0.119 C12 K9W 9 K9W C13 C10 C 0 1 Y N N 31.449 29.212 22.627 -2.178 -0.957 -0.259 C13 K9W 10 K9W C14 C11 C 0 1 Y N N 29.060 27.812 22.275 0.315 -2.133 -0.522 C14 K9W 11 K9W C15 C12 C 0 1 N N N 30.084 25.132 20.270 3.258 0.394 0.329 C15 K9W 12 K9W C16 C13 C 0 1 N N N 30.975 23.439 17.639 5.501 3.029 -0.337 C16 K9W 13 K9W C19 C14 C 0 1 N N S 30.706 25.452 18.946 3.400 1.771 -0.266 C19 K9W 14 K9W C20 C15 C 0 1 N N N 27.780 27.060 22.087 1.673 -2.770 -0.664 C20 K9W 15 K9W C21 C16 C 0 1 N N S 28.067 25.635 21.611 2.699 -1.970 0.141 C21 K9W 16 K9W N23 N1 N 0 1 N N N 25.877 24.803 22.357 5.063 -1.859 0.771 N23 K9W 17 K9W N25 N2 N 0 1 N N N 28.839 25.698 20.383 2.837 -0.631 -0.438 N25 K9W 18 K9W C4 C17 C 0 1 Y N N 34.269 31.594 22.029 -5.160 1.237 -0.894 C4 K9W 19 K9W C5 C18 C 0 1 Y N N 33.413 29.857 23.985 -4.362 -0.719 0.918 C5 K9W 20 K9W C6 C19 C 0 1 Y N N 33.123 30.850 21.846 -3.922 0.650 -1.025 C6 K9W 21 K9W C17 C20 C 0 1 N N N 30.029 24.578 17.906 4.734 1.878 -1.027 C17 K9W 22 K9W C18 C21 C 0 1 N N N 32.294 24.090 17.916 4.371 3.838 0.347 C18 K9W 23 K9W N22 N3 N 0 1 N N N 37.100 32.901 23.545 -8.321 1.941 0.391 N22 K9W 24 K9W N24 N4 N 0 1 N N N 32.111 25.030 19.016 3.432 2.785 0.811 N24 K9W 25 K9W O26 O1 O 0 1 N N N 30.601 24.430 21.126 3.522 0.209 1.498 O26 K9W 26 K9W H1 H1 H 0 1 N N N 26.298 25.449 20.437 3.969 -3.646 0.610 H1 K9W 27 K9W H2 H2 H 0 1 N N N 27.053 23.892 20.918 4.344 -2.849 -0.937 H2 K9W 28 K9W H3 H3 H 0 1 N N N 35.114 30.509 25.109 -6.259 -0.438 1.852 H3 K9W 29 K9W H4 H4 H 0 1 N N N 31.394 28.439 24.617 -2.421 -2.239 1.449 H4 K9W 30 K9W H5 H5 H 0 1 N N N 31.179 29.829 20.606 -1.641 0.188 -1.997 H5 K9W 31 K9W H6 H6 H 0 1 N N N 29.301 27.203 24.313 -0.207 -3.282 1.203 H6 K9W 32 K9W H7 H7 H 0 1 N N N 29.077 28.611 20.290 0.574 -0.859 -2.220 H7 K9W 33 K9W H8 H8 H 0 1 N N N 30.791 22.594 18.319 6.198 2.638 0.404 H8 K9W 34 K9W H9 H9 H 0 1 N N N 30.906 23.093 16.597 6.023 3.642 -1.073 H9 K9W 35 K9W H10 H10 H 0 1 N N N 30.606 26.519 18.698 2.567 1.972 -0.940 H10 K9W 36 K9W H11 H11 H 0 1 N N N 27.163 27.576 21.337 1.635 -3.793 -0.289 H11 K9W 37 K9W H12 H12 H 0 1 N N N 27.238 27.021 23.043 1.963 -2.779 -1.715 H12 K9W 38 K9W H13 H13 H 0 1 N N N 28.613 25.084 22.391 2.364 -1.886 1.175 H13 K9W 39 K9W H14 H14 H 0 1 N N N 25.056 24.314 22.063 5.965 -2.310 0.757 H14 K9W 40 K9W H15 H15 H 0 1 N N N 26.312 24.304 23.107 5.111 -0.940 0.357 H15 K9W 41 K9W H17 H17 H 0 1 N N N 28.450 26.170 19.592 2.626 -0.483 -1.372 H17 K9W 42 K9W H18 H18 H 0 1 N N N 34.611 32.265 21.255 -5.474 1.997 -1.593 H18 K9W 43 K9W H19 H19 H 0 1 N N N 33.086 29.169 24.751 -4.045 -1.477 1.619 H19 K9W 44 K9W H20 H20 H 0 1 N N N 32.563 30.955 20.929 -3.264 0.951 -1.827 H20 K9W 45 K9W H21 H21 H 0 1 N N N 29.851 25.150 16.984 4.554 2.119 -2.075 H21 K9W 46 K9W H22 H22 H 0 1 N N N 29.072 24.197 18.292 5.294 0.947 -0.943 H22 K9W 47 K9W H23 H23 H 0 1 N N N 33.035 23.327 18.196 4.760 4.405 1.193 H23 K9W 48 K9W H24 H24 H 0 1 N N N 32.641 24.626 17.020 3.884 4.500 -0.369 H24 K9W 49 K9W H25 H25 H 0 1 N N N 32.298 24.584 19.891 3.744 2.379 1.680 H25 K9W 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 K9W C16 C17 SING N N 1 K9W C16 C18 SING N N 2 K9W C17 C19 SING N N 3 K9W C18 N24 SING N N 4 K9W C19 N24 SING N N 5 K9W C19 C15 SING N N 6 K9W C15 N25 SING N N 7 K9W C15 O26 DOUB N N 8 K9W N25 C21 SING N N 9 K9W C10 C8 DOUB Y N 10 K9W C10 C14 SING Y N 11 K9W C2 C21 SING N N 12 K9W C2 N23 SING N N 13 K9W C8 C13 SING Y N 14 K9W C21 C20 SING N N 15 K9W C6 C4 DOUB Y N 16 K9W C6 C12 SING Y N 17 K9W C4 C11 SING Y N 18 K9W C20 C14 SING N N 19 K9W C14 C9 DOUB Y N 20 K9W C13 C12 SING N N 21 K9W C13 C7 DOUB Y N 22 K9W C12 C5 DOUB Y N 23 K9W C11 C1 SING N N 24 K9W C11 C3 DOUB Y N 25 K9W C1 N22 TRIP N N 26 K9W C9 C7 SING Y N 27 K9W C5 C3 SING Y N 28 K9W C2 H1 SING N N 29 K9W C2 H2 SING N N 30 K9W C3 H3 SING N N 31 K9W C7 H4 SING N N 32 K9W C8 H5 SING N N 33 K9W C9 H6 SING N N 34 K9W C10 H7 SING N N 35 K9W C16 H8 SING N N 36 K9W C16 H9 SING N N 37 K9W C19 H10 SING N N 38 K9W C20 H11 SING N N 39 K9W C20 H12 SING N N 40 K9W C21 H13 SING N N 41 K9W N23 H14 SING N N 42 K9W N23 H15 SING N N 43 K9W N25 H17 SING N N 44 K9W C4 H18 SING N N 45 K9W C5 H19 SING N N 46 K9W C6 H20 SING N N 47 K9W C17 H21 SING N N 48 K9W C17 H22 SING N N 49 K9W C18 H23 SING N N 50 K9W C18 H24 SING N N 51 K9W N24 H25 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 K9W InChI InChI 1.03 "InChI=1S/C21H24N4O/c22-13-16-5-9-18(10-6-16)17-7-3-15(4-8-17)12-19(14-23)25-21(26)20-2-1-11-24-20/h3-10,19-20,24H,1-2,11-12,14,23H2,(H,25,26)/t19-,20-/m0/s1" K9W InChIKey InChI 1.03 NVHUWMJPJVDTBQ-PMACEKPBSA-N K9W SMILES_CANONICAL CACTVS 3.385 "NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCN3" K9W SMILES CACTVS 3.385 "NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCN3" K9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2CCCN2)c3ccc(cc3)C#N" K9W SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(CN)NC(=O)C2CCCN2)c3ccc(cc3)C#N" # _pdbx_chem_comp_identifier.comp_id K9W _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})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]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 K9W "Create component" 2019-05-08 PDBE K9W "Other modification" 2019-05-08 EBI K9W "Initial release" 2019-08-28 RCSB ##