data_UPJ # _chem_comp.id UPJ _chem_comp.name 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 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 2020-05-26 _chem_comp.pdbx_modified_date 2020-06-05 _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 260.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UPJ _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 5RHF _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 UPJ N1 N1 N 0 1 N N N 5.468 -2.862 26.528 -1.638 0.271 -0.650 N1 UPJ 1 UPJ C4 C1 C 0 1 N N N 6.312 -4.019 20.147 4.628 0.192 0.502 C4 UPJ 2 UPJ C5 C2 C 0 1 N N N 6.873 -2.866 19.341 5.028 1.596 0.876 C5 UPJ 3 UPJ C6 C3 C 0 1 N N N 7.250 -2.968 22.214 3.035 -1.389 -0.476 C6 UPJ 4 UPJ C7 C4 C 0 1 N N N 6.325 -2.436 23.312 1.586 -1.528 0.001 C7 UPJ 5 UPJ C8 C5 C 0 1 N N N 4.685 -2.149 27.533 -1.289 1.282 -1.651 C8 UPJ 6 UPJ C10 C6 C 0 1 Y N N 7.033 -4.598 27.255 -3.725 -0.920 -0.408 C10 UPJ 7 UPJ C13 C7 C 0 1 Y N N 9.139 -2.808 27.030 -4.751 1.174 1.085 C13 UPJ 8 UPJ O1 O1 O 0 1 N N N 5.643 -4.886 19.612 5.324 -0.745 0.830 O1 UPJ 9 UPJ N N2 N 0 1 N N N 6.594 -4.046 21.461 3.496 -0.022 -0.198 N UPJ 10 UPJ C3 C8 C 0 1 N N N 6.150 -5.169 22.299 2.699 1.108 -0.696 C3 UPJ 11 UPJ C2 C9 C 0 1 N N N 5.173 -4.681 23.362 1.254 0.941 -0.216 C2 UPJ 12 UPJ C1 C10 C 0 1 N N N 5.855 -3.595 24.206 0.734 -0.433 -0.645 C1 UPJ 13 UPJ C C11 C 0 1 N N N 4.932 -3.098 25.298 -0.699 -0.588 -0.205 C UPJ 14 UPJ O O2 O 0 1 N N N 3.738 -2.958 25.088 -1.008 -1.485 0.552 O UPJ 15 UPJ C9 C12 C 0 1 Y N N 6.785 -3.267 26.920 -2.944 0.199 -0.154 C9 UPJ 16 UPJ C14 C13 C 0 1 Y N N 7.841 -2.362 26.838 -3.461 1.248 0.596 C14 UPJ 17 UPJ C12 C14 C 0 1 Y N N 9.388 -4.140 27.314 -5.524 0.056 0.834 C12 UPJ 18 UPJ C11 C15 C 0 1 Y N N 8.337 -5.026 27.443 -5.014 -0.987 0.084 C11 UPJ 19 UPJ H1 H1 H 0 1 N N N 6.575 -2.975 18.288 4.337 2.305 0.420 H1 UPJ 20 UPJ H2 H2 H 0 1 N N N 6.481 -1.917 19.736 4.998 1.706 1.960 H2 UPJ 21 UPJ H3 H3 H 0 1 N N N 7.971 -2.868 19.414 6.039 1.793 0.519 H3 UPJ 22 UPJ H4 H4 H 0 1 N N N 8.170 -3.357 22.674 3.665 -2.102 0.055 H4 UPJ 23 UPJ H5 H5 H 0 1 N N N 7.502 -2.148 21.525 3.088 -1.583 -1.548 H5 UPJ 24 UPJ H6 H6 H 0 1 N N N 6.869 -1.701 23.923 1.201 -2.506 -0.286 H6 UPJ 25 UPJ H7 H7 H 0 1 N N N 5.451 -1.953 22.851 1.549 -1.426 1.085 H7 UPJ 26 UPJ H8 H8 H 0 1 N N N 5.275 -2.052 28.457 -0.952 2.189 -1.149 H8 UPJ 27 UPJ H9 H9 H 0 1 N N N 4.428 -1.149 27.155 -0.490 0.902 -2.288 H9 UPJ 28 UPJ H10 H10 H 0 1 N N N 3.763 -2.710 27.744 -2.164 1.508 -2.260 H10 UPJ 29 UPJ H11 H11 H 0 1 N N N 6.213 -5.291 27.367 -3.327 -1.735 -0.994 H11 UPJ 30 UPJ H12 H12 H 0 1 N N N 9.962 -2.112 26.958 -5.152 1.987 1.672 H12 UPJ 31 UPJ H13 H13 H 0 1 N N N 5.653 -5.920 21.667 3.107 2.042 -0.309 H13 UPJ 32 UPJ H14 H14 H 0 1 N N N 7.023 -5.623 22.790 2.723 1.120 -1.786 H14 UPJ 33 UPJ H15 H15 H 0 1 N N N 4.278 -4.264 22.877 1.219 1.020 0.870 H15 UPJ 34 UPJ H16 H16 H 0 1 N N N 4.881 -5.522 24.009 0.632 1.719 -0.658 H16 UPJ 35 UPJ H17 H17 H 0 1 N N N 6.742 -4.040 24.680 0.791 -0.521 -1.730 H17 UPJ 36 UPJ H18 H18 H 0 1 N N N 7.649 -1.320 26.626 -2.856 2.120 0.795 H18 UPJ 37 UPJ H19 H19 H 0 1 N N N 10.404 -4.486 27.435 -6.529 -0.003 1.225 H19 UPJ 38 UPJ H20 H20 H 0 1 N N N 8.533 -6.059 27.692 -5.623 -1.856 -0.117 H20 UPJ 39 # # 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 UPJ C5 C4 SING N N 1 UPJ O1 C4 DOUB N N 2 UPJ C4 N SING N N 3 UPJ N C6 SING N N 4 UPJ N C3 SING N N 5 UPJ C6 C7 SING N N 6 UPJ C3 C2 SING N N 7 UPJ C7 C1 SING N N 8 UPJ C2 C1 SING N N 9 UPJ C1 C SING N N 10 UPJ O C DOUB N N 11 UPJ C N1 SING N N 12 UPJ N1 C9 SING N N 13 UPJ N1 C8 SING N N 14 UPJ C14 C9 DOUB Y N 15 UPJ C14 C13 SING Y N 16 UPJ C9 C10 SING Y N 17 UPJ C13 C12 DOUB Y N 18 UPJ C10 C11 DOUB Y N 19 UPJ C12 C11 SING Y N 20 UPJ C5 H1 SING N N 21 UPJ C5 H2 SING N N 22 UPJ C5 H3 SING N N 23 UPJ C6 H4 SING N N 24 UPJ C6 H5 SING N N 25 UPJ C7 H6 SING N N 26 UPJ C7 H7 SING N N 27 UPJ C8 H8 SING N N 28 UPJ C8 H9 SING N N 29 UPJ C8 H10 SING N N 30 UPJ C10 H11 SING N N 31 UPJ C13 H12 SING N N 32 UPJ C3 H13 SING N N 33 UPJ C3 H14 SING N N 34 UPJ C2 H15 SING N N 35 UPJ C2 H16 SING N N 36 UPJ C1 H17 SING N N 37 UPJ C14 H18 SING N N 38 UPJ C12 H19 SING N N 39 UPJ C11 H20 SING N N 40 # # 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 UPJ SMILES ACDLabs 12.01 "N(c1ccccc1)(C)C(C2CCN(C(C)=O)CC2)=O" UPJ InChI InChI 1.03 "InChI=1S/C15H20N2O2/c1-12(18)17-10-8-13(9-11-17)15(19)16(2)14-6-4-3-5-7-14/h3-7,13H,8-11H2,1-2H3" UPJ InChIKey InChI 1.03 UGFUNCZTAQSFHR-UHFFFAOYSA-N UPJ SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)C1CCN(CC1)C(C)=O)c2ccccc2" UPJ SMILES CACTVS 3.385 "CN(C(=O)C1CCN(CC1)C(C)=O)c2ccccc2" UPJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(CC1)C(=O)N(C)c2ccccc2" UPJ SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(CC1)C(=O)N(C)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 UPJ "SYSTEMATIC NAME" ACDLabs 12.01 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide UPJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-ethanoyl-~{N}-methyl-~{N}-phenyl-piperidine-4-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 UPJ "Create component" 2020-05-26 RCSB UPJ "Initial release" 2020-06-10 RCSB ##