data_T7D # _chem_comp.id T7D _chem_comp.name "N-(1-acetylpiperidin-4-yl)benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 246.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T7D _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 5RFK _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 T7D N1 N1 N 0 1 N N N 5.880 -2.692 25.305 0.689 0.314 0.219 N1 T7D 1 T7D C4 C1 C 0 1 N N N 6.419 -3.460 24.177 -0.676 -0.119 0.530 C4 T7D 2 T7D C5 C2 C 0 1 N N N 7.037 -2.520 23.152 -1.276 -0.828 -0.687 C5 T7D 3 T7D C6 C3 C 0 1 N N N 7.659 -3.327 22.024 -2.690 -1.309 -0.347 C6 T7D 4 T7D C7 C4 C 0 1 N N N 6.683 -2.194 26.275 1.718 -0.544 0.365 C7 T7D 5 T7D C8 C5 C 0 1 Y N N 6.301 -0.894 26.915 3.095 -0.108 0.052 C8 T7D 6 T7D C10 C6 C 0 1 Y N N 6.660 0.650 28.734 5.445 -0.580 -0.092 C10 T7D 7 T7D C13 C7 C 0 1 Y N N 5.355 -0.019 26.391 3.334 1.194 -0.391 C13 T7D 8 T7D N N2 N 0 1 N N N 6.628 -4.154 21.388 -3.476 -0.164 0.133 N T7D 9 T7D C C8 C 0 1 N N N 6.897 -2.996 19.229 -5.515 1.237 0.151 C T7D 10 T7D O O1 O 0 1 N N N 5.503 -4.874 19.569 -5.040 -0.469 -1.410 O T7D 11 T7D C1 C9 C 0 1 N N N 6.290 -4.087 20.078 -4.661 0.140 -0.432 C1 T7D 12 T7D C11 C10 C 0 1 Y N N 5.716 1.503 28.210 5.675 0.710 -0.536 C11 T7D 13 T7D C12 C11 C 0 1 Y N N 5.066 1.170 27.043 4.622 1.595 -0.682 C12 T7D 14 T7D C2 C12 C 0 1 N N N 5.971 -5.079 22.324 -2.946 0.642 1.241 C2 T7D 15 T7D C3 C13 C 0 1 N N N 5.361 -4.321 23.499 -1.529 1.102 0.883 C3 T7D 16 T7D C9 C14 C 0 1 Y N N 6.956 -0.541 28.091 4.163 -0.994 0.202 C9 T7D 17 T7D O1 O2 O 0 1 N N N 7.730 -2.757 26.595 1.513 -1.677 0.756 O1 T7D 18 T7D H11 H1 H 0 1 N N N 4.894 -2.532 25.359 0.852 1.217 -0.097 H11 T7D 19 T7D H6 H2 H 0 1 N N N 7.211 -4.126 24.550 -0.655 -0.805 1.376 H6 T7D 20 T7D H8 H3 H 0 1 N N N 6.257 -1.861 22.743 -1.319 -0.135 -1.527 H8 T7D 21 T7D H7 H4 H 0 1 N N N 7.814 -1.911 23.637 -0.654 -1.683 -0.952 H7 T7D 22 T7D H10 H5 H 0 1 N N N 8.091 -2.643 21.279 -3.158 -1.726 -1.238 H10 T7D 23 T7D H9 H6 H 0 1 N N N 8.450 -3.975 22.430 -2.639 -2.070 0.432 H9 T7D 24 T7D H13 H7 H 0 1 N N N 7.172 0.910 29.649 6.272 -1.265 0.024 H13 T7D 25 T7D H16 H8 H 0 1 N N N 4.844 -0.267 25.473 2.513 1.886 -0.506 H16 T7D 26 T7D H H9 H 0 1 N N N 6.514 -3.075 18.201 -4.976 1.723 0.964 H T7D 27 T7D H17 H10 H 0 1 N N N 6.628 -2.014 19.646 -5.743 1.969 -0.623 H17 T7D 28 T7D H1 H11 H 0 1 N N N 7.992 -3.104 19.222 -6.442 0.811 0.533 H1 T7D 29 T7D H14 H12 H 0 1 N N N 5.486 2.431 28.713 6.681 1.029 -0.766 H14 T7D 30 T7D H15 H13 H 0 1 N N N 4.325 1.840 26.632 4.808 2.602 -1.026 H15 T7D 31 T7D H3 H14 H 0 1 N N N 5.175 -5.623 21.794 -3.584 1.512 1.397 H3 T7D 32 T7D H2 H15 H 0 1 N N N 6.714 -5.795 22.704 -2.919 0.041 2.150 H2 T7D 33 T7D H5 H16 H 0 1 N N N 4.548 -3.677 23.133 -1.089 1.620 1.735 H5 T7D 34 T7D H4 H17 H 0 1 N N N 4.958 -5.041 24.226 -1.571 1.777 0.028 H4 T7D 35 T7D H12 H18 H 0 1 N N N 7.702 -1.202 28.506 3.985 -2.001 0.549 H12 T7D 36 # # 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 T7D C1 C SING N N 1 T7D C1 O DOUB N N 2 T7D N C1 SING N N 3 T7D C2 N SING N N 4 T7D C3 C2 SING N N 5 T7D C4 C3 SING N N 6 T7D C4 C5 SING N N 7 T7D C5 C6 SING N N 8 T7D C6 N SING N N 9 T7D N1 C4 SING N N 10 T7D C7 N1 SING N N 11 T7D O1 C7 DOUB N N 12 T7D C7 C8 SING N N 13 T7D C8 C9 DOUB Y N 14 T7D C10 C9 SING Y N 15 T7D C11 C10 DOUB Y N 16 T7D C12 C11 SING Y N 17 T7D C13 C12 DOUB Y N 18 T7D C8 C13 SING Y N 19 T7D N1 H11 SING N N 20 T7D C4 H6 SING N N 21 T7D C5 H8 SING N N 22 T7D C5 H7 SING N N 23 T7D C6 H10 SING N N 24 T7D C6 H9 SING N N 25 T7D C10 H13 SING N N 26 T7D C13 H16 SING N N 27 T7D C H SING N N 28 T7D C H17 SING N N 29 T7D C H1 SING N N 30 T7D C11 H14 SING N N 31 T7D C12 H15 SING N N 32 T7D C2 H3 SING N N 33 T7D C2 H2 SING N N 34 T7D C3 H5 SING N N 35 T7D C3 H4 SING N N 36 T7D C9 H12 SING N N 37 # # 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 T7D SMILES ACDLabs 12.01 "N(C1CCN(CC1)C(C)=O)C(c2ccccc2)=O" T7D InChI InChI 1.03 "InChI=1S/C14H18N2O2/c1-11(17)16-9-7-13(8-10-16)15-14(18)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,15,18)" T7D InChIKey InChI 1.03 KFVWQRVNMHXHKB-UHFFFAOYSA-N T7D SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCC(CC1)NC(=O)c2ccccc2" T7D SMILES CACTVS 3.385 "CC(=O)N1CCC(CC1)NC(=O)c2ccccc2" T7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(CC1)NC(=O)c2ccccc2" T7D SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(CC1)NC(=O)c2ccccc2" # # 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 T7D "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1-acetylpiperidin-4-yl)benzamide" T7D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(1-ethanoylpiperidin-4-yl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T7D "Create component" 2020-03-16 RCSB T7D "Initial release" 2020-03-25 RCSB ##