data_HGE # _chem_comp.id HGE _chem_comp.name "ethyl 1-pyrazin-2-ylpiperidine-4-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-05 _chem_comp.pdbx_modified_date 2019-01-18 _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 235.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HGE _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 6Q3W _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 HGE N1 N1 N 0 1 Y N N 26.295 -73.929 -26.967 -4.027 -1.036 -0.992 N1 HGE 1 HGE C4 C1 C 0 1 N N N 30.460 -76.096 -30.877 0.738 2.270 0.618 C4 HGE 2 HGE C5 C2 C 0 1 N N N 29.550 -76.327 -29.674 -0.414 1.302 0.898 C5 HGE 3 HGE C6 C3 C 0 1 N N N 29.981 -73.953 -29.268 -0.122 0.240 -1.260 C6 HGE 4 HGE C7 C4 C 0 1 N N N 31.446 -74.261 -29.502 1.039 1.176 -1.604 C7 HGE 5 HGE C8 C5 C 0 1 Y N N 27.854 -74.993 -28.397 -2.192 0.156 -0.139 C8 HGE 6 HGE C10 C6 C 0 1 Y N N 25.327 -74.689 -27.498 -4.381 -1.337 0.246 C10 HGE 7 HGE O1 O1 O 0 1 N N N 31.404 -73.325 -32.124 1.967 0.081 1.477 O1 HGE 8 HGE C2 C7 C 0 1 N N N 31.952 -74.411 -31.930 2.326 0.380 0.363 C2 HGE 9 HGE O O2 O 0 1 N N N 32.846 -74.920 -32.887 3.239 -0.371 -0.272 O HGE 10 HGE C1 C8 C 0 1 N N N 33.307 -73.977 -33.785 3.752 -1.528 0.441 C1 HGE 11 HGE C C9 C 0 1 N N N 34.638 -74.479 -34.387 4.774 -2.255 -0.435 C HGE 12 HGE C3 C10 C 0 1 N N N 31.651 -75.212 -30.631 1.749 1.596 -0.314 C3 HGE 13 HGE N N2 N 0 1 N N N 29.240 -75.147 -28.889 -1.061 0.930 -0.367 N HGE 14 HGE N2 N3 N 0 1 Y N N 26.900 -75.725 -28.907 -2.552 -0.147 1.101 N2 HGE 15 HGE C11 C11 C 0 1 Y N N 25.622 -75.596 -28.469 -3.630 -0.884 1.313 C11 HGE 16 HGE C9 C12 C 0 1 Y N N 27.544 -74.066 -27.400 -2.953 -0.302 -1.213 C9 HGE 17 HGE H1 H1 H 0 1 N N N 29.857 -75.637 -31.674 0.350 3.171 0.144 H1 HGE 18 HGE H2 H2 H 0 1 N N N 30.830 -77.075 -31.215 1.228 2.533 1.556 H2 HGE 19 HGE H3 H3 H 0 1 N N N 28.603 -76.748 -30.042 -0.027 0.407 1.385 H3 HGE 20 HGE H4 H4 H 0 1 N N N 30.042 -77.055 -29.012 -1.143 1.784 1.550 H4 HGE 21 HGE H5 H5 H 0 1 N N N 29.896 -73.209 -28.462 -0.637 -0.050 -2.175 H5 HGE 22 HGE H6 H6 H 0 1 N N N 29.550 -73.543 -30.193 0.264 -0.650 -0.763 H6 HGE 23 HGE H7 H7 H 0 1 N N N 31.865 -74.704 -28.586 1.744 0.658 -2.254 H7 HGE 24 HGE H8 H8 H 0 1 N N N 31.973 -73.323 -29.730 0.656 2.059 -2.114 H8 HGE 25 HGE H9 H9 H 0 1 N N N 24.309 -74.581 -27.154 -5.261 -1.938 0.423 H9 HGE 26 HGE H10 H10 H 0 1 N N N 33.472 -73.021 -33.266 4.231 -1.203 1.364 H10 HGE 27 HGE H11 H11 H 0 1 N N N 32.567 -73.836 -34.587 2.930 -2.203 0.676 H11 HGE 28 HGE H12 H12 H 0 1 N N N 35.019 -73.738 -35.105 5.596 -1.580 -0.671 H12 HGE 29 HGE H13 H13 H 0 1 N N N 35.374 -74.621 -33.582 5.159 -3.123 0.100 H13 HGE 30 HGE H14 H14 H 0 1 N N N 34.469 -75.436 -34.902 4.295 -2.580 -1.359 H14 HGE 31 HGE H15 H15 H 0 1 N N N 32.523 -75.846 -30.410 2.550 2.297 -0.550 H15 HGE 32 HGE H16 H16 H 0 1 N N N 24.841 -76.212 -28.890 -3.923 -1.131 2.323 H16 HGE 33 HGE H17 H17 H 0 1 N N N 28.327 -73.454 -26.977 -2.663 -0.057 -2.224 H17 HGE 34 # 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 HGE C C1 SING N N 1 HGE C1 O SING N N 2 HGE O C2 SING N N 3 HGE O1 C2 DOUB N N 4 HGE C2 C3 SING N N 5 HGE C4 C3 SING N N 6 HGE C4 C5 SING N N 7 HGE C3 C7 SING N N 8 HGE C5 N SING N N 9 HGE C7 C6 SING N N 10 HGE C6 N SING N N 11 HGE N2 C11 DOUB Y N 12 HGE N2 C8 SING Y N 13 HGE N C8 SING N N 14 HGE C11 C10 SING Y N 15 HGE C8 C9 DOUB Y N 16 HGE C10 N1 DOUB Y N 17 HGE C9 N1 SING Y N 18 HGE C4 H1 SING N N 19 HGE C4 H2 SING N N 20 HGE C5 H3 SING N N 21 HGE C5 H4 SING N N 22 HGE C6 H5 SING N N 23 HGE C6 H6 SING N N 24 HGE C7 H7 SING N N 25 HGE C7 H8 SING N N 26 HGE C10 H9 SING N N 27 HGE C1 H10 SING N N 28 HGE C1 H11 SING N N 29 HGE C H12 SING N N 30 HGE C H13 SING N N 31 HGE C H14 SING N N 32 HGE C3 H15 SING N N 33 HGE C11 H16 SING N N 34 HGE C9 H17 SING N N 35 # 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 HGE InChI InChI 1.03 "InChI=1S/C12H17N3O2/c1-2-17-12(16)10-3-7-15(8-4-10)11-9-13-5-6-14-11/h5-6,9-10H,2-4,7-8H2,1H3" HGE InChIKey InChI 1.03 QYHCUDIPSWPYON-UHFFFAOYSA-N HGE SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)C1CCN(CC1)c2cnccn2" HGE SMILES CACTVS 3.385 "CCOC(=O)C1CCN(CC1)c2cnccn2" HGE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C1CCN(CC1)c2cnccn2" HGE SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C1CCN(CC1)c2cnccn2" # 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 HGE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 1-pyrazin-2-ylpiperidine-4-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HGE "Create component" 2018-12-05 EBI HGE "Initial release" 2019-01-23 RCSB #