data_S7G # _chem_comp.id S7G _chem_comp.name "~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-05 _chem_comp.pdbx_modified_date 2020-04-17 _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 190.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S7G _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 5R8A _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 S7G N1 N1 N 0 1 N N N 50.519 7.023 62.255 -0.665 -1.632 0.280 N1 S7G 1 S7G C4 C1 C 0 1 Y N N 49.137 7.079 62.263 -1.703 -0.713 0.094 C4 S7G 2 S7G C5 C2 C 0 1 Y N N 48.458 7.731 61.187 -3.000 -1.182 -0.083 C5 S7G 3 S7G C6 C3 C 0 1 Y N N 47.088 7.835 61.197 -4.037 -0.292 -0.272 C6 S7G 4 S7G C7 C4 C 0 1 Y N N 46.355 7.320 62.234 -3.785 1.068 -0.285 C7 S7G 5 S7G C8 C5 C 0 1 Y N N 46.996 6.664 63.288 -2.498 1.537 -0.108 C8 S7G 6 S7G C10 C6 C 0 1 N N N 49.042 5.807 64.474 -0.062 1.196 0.283 C10 S7G 7 S7G N N2 N 0 1 N N N 50.569 4.005 63.644 2.309 0.601 0.373 N S7G 8 S7G C C7 C 0 1 N N N 50.560 1.536 63.743 4.776 0.595 0.188 C S7G 9 S7G O O1 O 0 1 N N N 50.420 2.949 65.698 3.305 -0.739 -1.088 O S7G 10 S7G C1 C8 C 0 1 N N N 50.509 2.866 64.462 3.412 0.104 -0.222 C1 S7G 11 S7G C2 C9 C 0 1 N N R 50.525 5.373 64.223 0.983 0.123 -0.026 C2 S7G 12 S7G C3 C10 C 0 1 N N N 51.306 6.388 63.315 0.636 -1.148 0.761 C3 S7G 13 S7G C9 C11 C 0 1 Y N N 48.394 6.530 63.319 -1.451 0.650 0.085 C9 S7G 14 S7G H1 H1 H 0 1 N N N 50.769 6.552 61.409 -0.803 -2.575 0.099 H1 S7G 15 S7G H2 H2 H 0 1 N N N 49.023 8.143 60.364 -3.195 -2.244 -0.073 H2 S7G 16 S7G H3 H3 H 0 1 N N N 46.584 8.328 60.379 -5.044 -0.656 -0.410 H3 S7G 17 S7G H4 H4 H 0 1 N N N 45.280 7.421 62.237 -4.596 1.765 -0.434 H4 S7G 18 S7G H5 H5 H 0 1 N N N 46.406 6.252 64.094 -2.306 2.600 -0.119 H5 S7G 19 S7G H6 H6 H 0 1 N N N 49.023 6.473 65.349 0.053 1.523 1.317 H6 S7G 20 S7G H7 H7 H 0 1 N N N 48.452 4.904 64.688 0.087 2.046 -0.382 H7 S7G 21 S7G H8 H8 H 0 1 N N N 50.643 3.894 62.653 2.394 1.275 1.065 H8 S7G 22 S7G H9 H9 H 0 1 N N N 50.507 0.719 64.478 4.672 1.345 0.972 H9 S7G 23 S7G H10 H10 H 0 1 N N N 49.709 1.461 63.049 5.366 -0.242 0.561 H10 S7G 24 S7G H11 H11 H 0 1 N N N 51.501 1.460 63.179 5.277 1.037 -0.673 H11 S7G 25 S7G H12 H12 H 0 1 N N N 51.031 5.352 65.200 0.979 -0.093 -1.094 H12 S7G 26 S7G H13 H13 H 0 1 N N N 52.138 5.847 62.841 0.575 -0.918 1.825 H13 S7G 27 S7G H14 H14 H 0 1 N N N 51.706 7.183 63.962 1.399 -1.907 0.590 H14 S7G 28 # # 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 S7G C5 C6 DOUB Y N 1 S7G C5 C4 SING Y N 2 S7G C6 C7 SING Y N 3 S7G C7 C8 DOUB Y N 4 S7G N1 C4 SING N N 5 S7G N1 C3 SING N N 6 S7G C4 C9 DOUB Y N 7 S7G C8 C9 SING Y N 8 S7G C3 C2 SING N N 9 S7G C9 C10 SING N N 10 S7G N C2 SING N N 11 S7G N C1 SING N N 12 S7G C C1 SING N N 13 S7G C2 C10 SING N N 14 S7G C1 O DOUB N N 15 S7G N1 H1 SING N N 16 S7G C5 H2 SING N N 17 S7G C6 H3 SING N N 18 S7G C7 H4 SING N N 19 S7G C8 H5 SING N N 20 S7G C10 H6 SING N N 21 S7G C10 H7 SING N N 22 S7G N H8 SING N N 23 S7G C H9 SING N N 24 S7G C H10 SING N N 25 S7G C H11 SING N N 26 S7G C2 H12 SING N N 27 S7G C3 H13 SING N N 28 S7G C3 H14 SING N N 29 # # 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 S7G InChI InChI 1.03 "InChI=1S/C11H14N2O/c1-8(14)13-10-6-9-4-2-3-5-11(9)12-7-10/h2-5,10,12H,6-7H2,1H3,(H,13,14)/t10-/m1/s1" S7G InChIKey InChI 1.03 HCEIEGOMGWEGOJ-SNVBAGLBSA-N S7G SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]1CNc2ccccc2C1" S7G SMILES CACTVS 3.385 "CC(=O)N[CH]1CNc2ccccc2C1" S7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1Cc2ccccc2NC1" S7G SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1Cc2ccccc2NC1" # _pdbx_chem_comp_identifier.comp_id S7G _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-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 S7G "Create component" 2020-03-05 RCSB S7G "Initial release" 2020-04-22 RCSB ##