data_52D # _chem_comp.id 52D _chem_comp.name "pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 296.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 52D _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 3FUL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 52D O8 O8 O 0 1 N N N -24.892 1.199 2.649 3.916 2.223 -0.655 O8 52D 1 52D C7 C7 C 0 1 N N N -25.117 0.030 2.405 3.375 1.178 -0.350 C7 52D 2 52D C9 C9 C 0 1 Y N N -24.344 -1.022 3.190 4.181 -0.055 -0.194 C9 52D 3 52D C14 C14 C 0 1 Y N N -23.979 -2.255 2.665 3.591 -1.318 -0.304 C14 52D 4 52D C13 C13 C 0 1 Y N N -23.292 -3.147 3.492 4.380 -2.441 -0.150 C13 52D 5 52D N12 N12 N 0 1 Y N N -22.957 -2.833 4.747 5.670 -2.333 0.097 N12 52D 6 52D C11 C11 C 0 1 Y N N -23.281 -1.661 5.276 6.266 -1.163 0.208 C11 52D 7 52D C10 C10 C 0 1 Y N N -23.965 -0.744 4.506 5.554 0.012 0.063 C10 52D 8 52D C6 C6 C 0 1 Y N N -26.177 -0.165 1.351 1.918 1.138 -0.131 C6 52D 9 52D C1 C1 C 0 1 Y N N -27.493 0.286 1.555 1.353 0.124 0.650 C1 52D 10 52D C5 C5 C 0 1 Y N N -25.822 -0.730 0.147 1.096 2.119 -0.698 C5 52D 11 52D C4 C4 C 0 1 Y N N -26.789 -0.882 -0.828 -0.264 2.078 -0.491 C4 52D 12 52D C3 C3 C 0 1 Y N N -28.104 -0.472 -0.624 -0.822 1.065 0.282 C3 52D 13 52D C2 C2 C 0 1 Y N N -28.469 0.123 0.576 -0.008 0.091 0.852 C2 52D 14 52D O15 O15 O 0 1 N N N -28.980 -0.673 -1.668 -2.163 1.029 0.484 O15 52D 15 52D C16 C16 C 0 1 N N N -30.387 -0.682 -1.504 -2.669 -0.039 1.287 C16 52D 16 52D C17 C17 C 0 1 N N N -31.037 -1.789 -2.299 -4.190 0.086 1.402 C17 52D 17 52D N23 N23 N 0 1 N N N -32.162 -2.252 -1.477 -4.798 -0.101 0.078 N23 52D 18 52D C19 C19 C 0 1 N N N -33.527 -1.883 -1.795 -4.732 -1.524 -0.342 C19 52D 19 52D C22 C22 C 0 1 N N N -31.996 -3.143 -0.339 -6.235 0.246 0.101 C22 52D 20 52D C21 C21 C 0 1 N N N -33.394 -3.717 -0.124 -6.946 -0.705 -0.880 C21 52D 21 52D C20 C20 C 0 1 N N N -34.342 -2.907 -0.991 -5.831 -1.625 -1.429 C20 52D 22 52D H14 H14 H 0 1 N N N -24.220 -2.517 1.645 2.534 -1.414 -0.505 H14 52D 23 52D H13 H13 H 0 1 N N N -23.024 -4.119 3.106 3.934 -3.421 -0.233 H13 52D 24 52D H11 H11 H 0 1 N N N -23.013 -1.428 6.296 7.326 -1.122 0.411 H11 52D 25 52D H10 H10 H 0 1 N N N -24.215 0.216 4.932 6.050 0.968 0.150 H10 52D 26 52D H1 H1 H 0 1 N N N -27.751 0.767 2.487 1.984 -0.632 1.093 H1 52D 27 52D H5 H5 H 0 1 N N N -24.806 -1.049 -0.032 1.528 2.906 -1.297 H5 52D 28 52D H4 H4 H 0 1 N N N -26.518 -1.330 -1.772 -0.899 2.834 -0.928 H4 52D 29 52D H2 H2 H 0 1 N N N -29.484 0.451 0.746 -0.446 -0.694 1.451 H2 52D 30 52D H16 H16 H 0 1 N N N -30.617 -0.831 -0.439 -2.417 -0.993 0.824 H16 52D 31 52D H16A H16A H 0 0 N N N -30.781 0.279 -1.867 -2.225 0.011 2.281 H16A 52D 32 52D H17 H17 H 0 1 N N N -31.390 -1.417 -3.272 -4.567 -0.675 2.086 H17 52D 33 52D H17A H17A H 0 0 N N N -30.330 -2.603 -2.516 -4.445 1.075 1.782 H17A 52D 34 52D H19 H19 H 0 1 N N N -33.754 -0.850 -1.493 -3.753 -1.757 -0.761 H19 52D 35 52D H19A H19A H 0 0 N N N -33.744 -1.902 -2.873 -4.959 -2.183 0.496 H19A 52D 36 52D H22 H22 H 0 1 N N N -31.264 -3.936 -0.552 -6.635 0.109 1.106 H22 52D 37 52D H22A H22A H 0 0 N N N -31.608 -2.627 0.551 -6.373 1.279 -0.219 H22A 52D 38 52D H21 H21 H 0 1 N N N -33.421 -4.777 -0.416 -7.699 -1.294 -0.357 H21 52D 39 52D H21A H21A H 0 0 N N N -33.684 -3.658 0.935 -7.405 -0.139 -1.690 H21A 52D 40 52D H20 H20 H 0 1 N N N -35.070 -2.383 -0.354 -5.463 -1.255 -2.386 H20 52D 41 52D H20A H20A H 0 0 N N N -34.882 -3.575 -1.678 -6.189 -2.650 -1.523 H20A 52D 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 52D C7 O8 DOUB N N 1 52D C6 C7 SING N N 2 52D C7 C9 SING N N 3 52D C14 C9 DOUB Y N 4 52D C9 C10 SING Y N 5 52D C14 C13 SING Y N 6 52D C14 H14 SING N N 7 52D C13 N12 DOUB Y N 8 52D C13 H13 SING N N 9 52D N12 C11 SING Y N 10 52D C10 C11 DOUB Y N 11 52D C11 H11 SING N N 12 52D C10 H10 SING N N 13 52D C5 C6 DOUB Y N 14 52D C6 C1 SING Y N 15 52D C2 C1 DOUB Y N 16 52D C1 H1 SING N N 17 52D C4 C5 SING Y N 18 52D C5 H5 SING N N 19 52D C4 C3 DOUB Y N 20 52D C4 H4 SING N N 21 52D O15 C3 SING N N 22 52D C3 C2 SING Y N 23 52D C2 H2 SING N N 24 52D O15 C16 SING N N 25 52D C17 C16 SING N N 26 52D C16 H16 SING N N 27 52D C16 H16A SING N N 28 52D C17 N23 SING N N 29 52D C17 H17 SING N N 30 52D C17 H17A SING N N 31 52D C19 N23 SING N N 32 52D N23 C22 SING N N 33 52D C19 C20 SING N N 34 52D C19 H19 SING N N 35 52D C19 H19A SING N N 36 52D C22 C21 SING N N 37 52D C22 H22 SING N N 38 52D C22 H22A SING N N 39 52D C20 C21 SING N N 40 52D C21 H21 SING N N 41 52D C21 H21A SING N N 42 52D C20 H20 SING N N 43 52D C20 H20A SING N N 44 # 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 52D SMILES ACDLabs 10.04 "O=C(c1ccncc1)c3ccc(OCCN2CCCC2)cc3" 52D SMILES_CANONICAL CACTVS 3.341 "O=C(c1ccncc1)c2ccc(OCCN3CCCC3)cc2" 52D SMILES CACTVS 3.341 "O=C(c1ccncc1)c2ccc(OCCN3CCCC3)cc2" 52D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)c2ccncc2)OCCN3CCCC3" 52D SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)c2ccncc2)OCCN3CCCC3" 52D InChI InChI 1.03 "InChI=1S/C18H20N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10H,1-2,11-14H2" 52D InChIKey InChI 1.03 AFGONOGEOHNVPG-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 52D "SYSTEMATIC NAME" ACDLabs 10.04 "pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone" 52D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "pyridin-4-yl-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 52D "Create component" 2009-01-20 RCSB 52D "Modify aromatic_flag" 2011-06-04 RCSB 52D "Modify descriptor" 2011-06-04 RCSB #