data_9NT # _chem_comp.id 9NT _chem_comp.name "~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-06-13 _chem_comp.pdbx_modified_date 2018-02-09 _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 263.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9NT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5N1E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9NT C3 C1 C 0 1 N N N -9.304 24.097 -26.433 4.632 0.999 -0.512 C3 9NT 1 9NT N4 N1 N 1 1 N N N -10.227 24.115 -27.608 3.355 0.302 -0.309 N4 9NT 2 9NT C7 C2 C 0 1 N N N -11.192 25.258 -27.536 2.261 1.282 -0.297 C7 9NT 3 9NT C8 C3 C 0 1 N N N -12.271 24.920 -26.514 0.941 0.560 -0.213 C8 9NT 4 9NT O9 O1 O 0 1 N N N -12.431 23.767 -26.113 0.915 -0.652 -0.168 O9 9NT 5 9NT N10 N2 N 0 1 N N N -13.000 25.973 -26.110 -0.210 1.260 -0.189 N10 9NT 6 9NT C11 C4 C 0 1 Y N N -14.087 25.969 -25.204 -1.439 0.589 -0.222 C11 9NT 7 9NT C12 C5 C 0 1 Y N N -14.669 24.789 -24.759 -2.535 1.113 0.452 C12 9NT 8 9NT C13 C6 C 0 1 Y N N -15.684 24.873 -23.836 -3.749 0.449 0.418 C13 9NT 9 9NT C14 C7 C 0 1 Y N N -16.165 26.094 -23.418 -3.870 -0.743 -0.293 C14 9NT 10 9NT C15 C8 C 0 1 Y N N -15.623 27.275 -23.874 -2.775 -1.262 -0.964 C15 9NT 11 9NT C16 C9 C 0 1 Y N N -14.562 27.201 -24.760 -1.564 -0.596 -0.934 C16 9NT 12 9NT O17 O2 O 0 1 N N N -16.327 23.849 -23.168 -4.956 0.744 0.983 O17 9NT 13 9NT C18 C10 C 0 1 N N N -17.219 24.485 -22.291 -5.919 -0.061 0.277 C18 9NT 14 9NT O19 O3 O 0 1 N N N -17.133 25.912 -22.478 -5.153 -1.195 -0.172 O19 9NT 15 9NT H3 H1 H 0 1 N N N -8.332 24.327 -26.894 4.587 1.577 -1.434 H3 9NT 16 9NT H1 H2 H 0 1 N N N -9.648 24.964 -25.850 4.817 1.668 0.328 H1 9NT 17 9NT H7A H6 H 0 1 N N N -10.662 26.171 -27.227 2.371 1.939 0.565 H7A 9NT 18 9NT H7 H7 H 0 1 N N N -11.653 25.417 -28.522 2.294 1.874 -1.212 H7 9NT 19 9NT HN10 H8 H 0 0 N N N -12.746 26.861 -26.493 -0.187 2.229 -0.148 HN10 9NT 20 9NT H12 H9 H 0 1 N N N -14.333 23.831 -25.128 -2.439 2.037 1.002 H12 9NT 21 9NT H4 H10 H 0 1 N N N -16.013 28.229 -23.551 -2.868 -2.186 -1.515 H4 9NT 22 9NT H16 H11 H 0 1 N N N -14.097 28.110 -25.111 -0.713 -1.000 -1.461 H16 9NT 23 9NT H18A H12 H 0 0 N N N -18.245 24.148 -22.501 -6.717 -0.379 0.947 H18A 9NT 24 9NT H18 H30 H 0 1 N N N -16.956 24.234 -21.253 -6.328 0.488 -0.571 H18 9NT 25 9NT C1 C11 C 0 1 N N N ? ? ? 5.766 -0.025 -0.606 C1 9NT 26 9NT C2 C12 C 0 1 N N N ? ? ? 5.824 -0.835 0.692 C2 9NT 27 9NT C4 C13 C 0 1 N N N ? ? ? 4.464 -1.496 0.932 C4 9NT 28 9NT C6 C14 C 0 1 N N N ? ? ? 3.379 -0.419 0.969 C6 9NT 29 9NT H2 H20 H 0 1 N N N ? ? ? 5.582 -0.695 -1.446 H2 9NT 30 9NT H5 H5 H 0 1 N N N ? ? ? 6.713 0.494 -0.755 H5 9NT 31 9NT H6 H13 H 0 1 N N N ? ? ? 6.593 -1.603 0.608 H6 9NT 32 9NT H8 H14 H 0 1 N N N ? ? ? 6.059 -0.172 1.525 H8 9NT 33 9NT H9 H15 H 0 1 N N N ? ? ? 4.253 -2.197 0.124 H9 9NT 34 9NT H10 H16 H 0 1 N N N ? ? ? 4.481 -2.029 1.882 H10 9NT 35 9NT H11 H17 H 0 1 N N N ? ? ? 3.590 0.282 1.777 H11 9NT 36 9NT H13 H18 H 0 1 N N N ? ? ? 2.409 -0.887 1.139 H13 9NT 37 9NT HN4 HN4 H 0 1 N N N -10.305 23.365 -28.265 3.209 -0.355 -1.061 HN4 9NT 38 # 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 9NT N4 C7 SING N N 1 9NT N4 C3 SING N N 2 9NT C7 C8 SING N N 3 9NT C8 O9 DOUB N N 4 9NT C8 N10 SING N N 5 9NT N10 C11 SING N N 6 9NT C11 C16 DOUB Y N 7 9NT C11 C12 SING Y N 8 9NT C16 C15 SING Y N 9 9NT C12 C13 DOUB Y N 10 9NT C15 C14 DOUB Y N 11 9NT C13 C14 SING Y N 12 9NT C13 O17 SING N N 13 9NT C14 O19 SING N N 14 9NT O17 C18 SING N N 15 9NT O19 C18 SING N N 16 9NT C3 H3 SING N N 17 9NT C3 H1 SING N N 18 9NT C7 H7A SING N N 19 9NT C7 H7 SING N N 20 9NT N10 HN10 SING N N 21 9NT C12 H12 SING N N 22 9NT C15 H4 SING N N 23 9NT C16 H16 SING N N 24 9NT C18 H18A SING N N 25 9NT C18 H18 SING N N 26 9NT C3 C1 SING N N 27 9NT C1 C2 SING N N 28 9NT C2 C4 SING N N 29 9NT C4 C6 SING N N 30 9NT N4 C6 SING N N 31 9NT C1 H2 SING N N 32 9NT C1 H5 SING N N 33 9NT C2 H6 SING N N 34 9NT C2 H8 SING N N 35 9NT C4 H9 SING N N 36 9NT C4 H10 SING N N 37 9NT C6 H11 SING N N 38 9NT C6 H13 SING N N 39 9NT N4 HN4 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 9NT 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)/p+1" 9NT InChIKey InChI 1.03 KUAQEDPYOBHGFT-UHFFFAOYSA-O 9NT SMILES_CANONICAL CACTVS 3.385 "O=C(C[NH+]1CCCCC1)Nc2ccc3OCOc3c2" 9NT SMILES CACTVS 3.385 "O=C(C[NH+]1CCCCC1)Nc2ccc3OCOc3c2" 9NT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1NC(=O)C[NH+]3CCCCC3)OCO2" 9NT SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1NC(=O)C[NH+]3CCCCC3)OCO2" # 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 9NT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-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 9NT "Create component" 2017-06-13 EBI 9NT "Initial release" 2018-02-14 RCSB #