data_F41 # _chem_comp.id F41 _chem_comp.name "N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-15 _chem_comp.pdbx_modified_date 2011-10-21 _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 262.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F41 _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 3PGI _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 F41 C1 C1 C 0 1 N N N -2.504 0.893 11.106 -5.563 1.173 -0.631 C1 F41 1 F41 C2 C2 C 0 1 N N N -1.669 2.039 11.705 -5.534 0.500 0.744 C2 F41 2 F41 C3 C3 C 0 1 N N N -1.035 2.904 10.605 -4.582 -0.698 0.699 C3 F41 3 F41 N4 N4 N 0 1 N N N -2.058 3.373 9.660 -3.236 -0.242 0.329 N4 F41 4 F41 C5 C5 C 0 1 N N N -2.798 2.258 9.043 -3.231 0.366 -1.008 C5 F41 5 F41 C6 C6 C 0 1 N N N -3.552 1.469 10.131 -4.142 1.595 -1.015 C6 F41 6 F41 C7 C7 C 0 1 N N N -1.537 4.281 8.609 -2.266 -1.342 0.411 C7 F41 7 F41 C8 C8 C 0 1 N N N -1.756 5.733 8.919 -0.870 -0.793 0.266 C8 F41 8 F41 O9 O9 O 0 1 N N N -2.274 6.035 9.984 -0.700 0.397 0.110 O9 F41 9 F41 N10 N10 N 0 1 N N N -1.333 6.614 7.979 0.189 -1.625 0.310 N10 F41 10 F41 C11 C11 C 0 1 Y N N -0.182 7.415 8.232 1.479 -1.130 0.079 C11 F41 11 F41 C12 C12 C 0 1 Y N N -0.258 8.801 8.410 1.820 0.145 0.510 C12 F41 12 F41 C13 C13 C 0 1 Y N N 0.950 9.465 8.651 3.096 0.634 0.282 C13 F41 13 F41 C14 C14 C 0 1 Y N N 2.153 8.803 8.711 4.034 -0.156 -0.380 C14 F41 14 F41 C15 C15 C 0 1 Y N N 2.257 7.425 8.541 3.689 -1.428 -0.807 C15 F41 15 F41 C16 C16 C 0 1 Y N N 1.055 6.754 8.298 2.418 -1.916 -0.575 C16 F41 16 F41 O17 O17 O 0 1 N N N 1.075 10.824 8.854 3.675 1.829 0.596 O17 F41 17 F41 C18 C18 C 0 1 N N N 2.522 10.909 9.037 5.094 1.610 0.486 C18 F41 18 F41 O19 O19 O 0 1 N N N 3.225 9.628 8.958 5.201 0.546 -0.479 O19 F41 19 F41 H1 H1 H 0 1 N N N -1.841 0.202 10.564 -5.948 0.472 -1.372 H1 F41 20 F41 H1A H1A H 0 1 N N N -3.016 0.352 11.915 -6.206 2.052 -0.592 H1A F41 21 F41 H2 H2 H 0 1 N N N -2.325 2.672 12.321 -5.186 1.213 1.491 H2 F41 22 F41 H2A H2A H 0 1 N N N -0.868 1.609 12.325 -6.536 0.159 1.004 H2A F41 23 F41 H3 H3 H 0 1 N N N -0.548 3.774 11.068 -4.548 -1.171 1.681 H3 F41 24 F41 H3A H3A H 0 1 N N N -0.291 2.305 10.061 -4.938 -1.417 -0.038 H3A F41 25 F41 H5 H5 H 0 1 N N N -3.520 2.657 8.315 -2.215 0.665 -1.267 H5 F41 26 F41 H5A H5A H 0 1 N N N -2.090 1.589 8.531 -3.593 -0.359 -1.738 H5A F41 27 F41 H6 H6 H 0 1 N N N -4.130 0.653 9.673 -4.150 2.036 -2.011 H6 F41 28 F41 H6A H6A H 0 1 N N N -4.242 2.135 10.670 -3.773 2.326 -0.295 H6A F41 29 F41 H7 H7 H 0 1 N N N -0.455 4.109 8.511 -2.363 -1.840 1.376 H7 F41 30 F41 H7A H7A H 0 1 N N N -2.054 4.049 7.666 -2.460 -2.058 -0.388 H7A F41 31 F41 HN10 HN10 H 0 0 N N N -1.826 6.701 7.113 0.058 -2.567 0.502 HN10 F41 32 F41 H12 H12 H 0 1 N N N -1.199 9.330 8.364 1.091 0.755 1.022 H12 F41 33 F41 H15 H15 H 0 1 N N N 3.204 6.909 8.593 4.416 -2.039 -1.320 H15 F41 34 F41 H16 H16 H 0 1 N N N 1.079 5.684 8.155 2.153 -2.910 -0.906 H16 F41 35 F41 H18 H18 H 0 1 N N N 2.922 11.561 8.247 5.593 2.508 0.122 H18 F41 36 F41 H18A H18A H 0 0 N N N 2.710 11.334 10.034 5.509 1.301 1.444 H18A F41 37 # 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 F41 C1 C2 SING N N 1 F41 C1 C6 SING N N 2 F41 C2 C3 SING N N 3 F41 C3 N4 SING N N 4 F41 N4 C5 SING N N 5 F41 N4 C7 SING N N 6 F41 C5 C6 SING N N 7 F41 C7 C8 SING N N 8 F41 C8 O9 DOUB N N 9 F41 C8 N10 SING N N 10 F41 N10 C11 SING N N 11 F41 C11 C12 DOUB Y N 12 F41 C11 C16 SING Y N 13 F41 C12 C13 SING Y N 14 F41 C13 C14 DOUB Y N 15 F41 C13 O17 SING N N 16 F41 C14 C15 SING Y N 17 F41 C14 O19 SING N N 18 F41 C15 C16 DOUB Y N 19 F41 O17 C18 SING N N 20 F41 C18 O19 SING N N 21 F41 C1 H1 SING N N 22 F41 C1 H1A SING N N 23 F41 C2 H2 SING N N 24 F41 C2 H2A SING N N 25 F41 C3 H3 SING N N 26 F41 C3 H3A SING N N 27 F41 C5 H5 SING N N 28 F41 C5 H5A SING N N 29 F41 C6 H6 SING N N 30 F41 C6 H6A SING N N 31 F41 C7 H7 SING N N 32 F41 C7 H7A SING N N 33 F41 N10 HN10 SING N N 34 F41 C12 H12 SING N N 35 F41 C15 H15 SING N N 36 F41 C16 H16 SING N N 37 F41 C18 H18 SING N N 38 F41 C18 H18A SING N N 39 # 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 F41 SMILES ACDLabs 12.01 "O=C(Nc1ccc2OCOc2c1)CN3CCCCC3" F41 SMILES_CANONICAL CACTVS 3.370 "O=C(CN1CCCCC1)Nc2ccc3OCOc3c2" F41 SMILES CACTVS 3.370 "O=C(CN1CCCCC1)Nc2ccc3OCOc3c2" F41 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1NC(=O)CN3CCCCC3)OCO2" F41 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1NC(=O)CN3CCCCC3)OCO2" F41 InChI InChI 1.03 "InChI=1S/C14H18N2O3/c17-14(9-16-6-2-1-3-7-16)15-11-4-5-12-13(8-11)19-10-18-12/h4-5,8H,1-3,6-7,9-10H2,(H,15,17)" F41 InChIKey InChI 1.03 KUAQEDPYOBHGFT-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 F41 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide" F41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(1,3-benzodioxol-5-yl)-2-piperidin-1-yl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F41 "Create component" 2010-11-15 RCSB F41 "Modify aromatic_flag" 2011-06-04 RCSB F41 "Modify descriptor" 2011-06-04 RCSB #