data_4JS # _chem_comp.id 4JS _chem_comp.name "N-(quinolin-3-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(quinolin-3-yl)prop-2-enamide, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 200.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4JS _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 4YRS _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 4JS N1 N1 N 0 1 Y N N 63.263 7.684 20.134 -1.538 1.879 -0.211 N1 4JS 1 4JS C11 C1 C 0 1 Y N N 64.891 6.831 18.082 -0.032 -0.381 0.338 C11 4JS 2 4JS C5 C2 C 0 1 Y N N 64.577 7.945 20.204 -2.165 0.703 -0.105 C5 4JS 3 4JS C4 C3 C 0 1 Y N N 62.730 7.022 19.094 -0.241 1.980 -0.062 C4 4JS 4 4JS C3 C4 C 0 1 Y N N 63.523 6.564 18.030 0.556 0.863 0.216 C3 4JS 5 4JS C6 C5 C 0 1 Y N N 65.084 8.644 21.297 -3.559 0.611 -0.268 C6 4JS 6 4JS C1 C6 C 0 1 N N N 61.430 4.840 15.429 4.245 0.117 0.258 C1 4JS 7 4JS C2 C7 C 0 1 N N N 61.741 5.563 16.737 2.766 0.015 -0.016 C2 4JS 8 4JS C9 C8 C 0 1 Y N N 66.786 7.802 19.240 -2.094 -1.703 0.285 C9 4JS 9 4JS C8 C9 C 0 1 Y N N 67.306 8.501 20.330 -3.445 -1.753 0.121 C8 4JS 10 4JS C7 C10 C 0 1 Y N N 66.456 8.922 21.359 -4.174 -0.598 -0.154 C7 4JS 11 4JS O O1 O 0 1 N N N 60.837 5.832 17.514 2.321 -0.960 -0.584 O 4JS 12 4JS C C11 C 0 1 N N N 59.975 4.388 15.279 4.950 -1.130 -0.278 C 4JS 13 4JS N N2 N 0 1 N N N 63.036 5.875 16.951 1.939 1.006 0.371 N 4JS 14 4JS C10 C12 C 0 1 Y N N 65.419 7.525 19.172 -1.426 -0.473 0.175 C10 4JS 15 4JS H1 H1 H 0 1 N N N 65.539 6.502 17.283 0.562 -1.258 0.552 H1 4JS 16 4JS H2 H2 H 0 1 N N N 61.666 6.838 19.076 0.226 2.950 -0.156 H2 4JS 17 4JS H3 H3 H 0 1 N N N 64.426 8.969 22.089 -4.139 1.496 -0.481 H3 4JS 18 4JS H4 H4 H 0 1 N N N 62.073 3.950 15.368 4.645 1.002 -0.236 H4 4JS 19 4JS H5 H5 H 0 1 N N N 61.665 5.520 14.597 4.411 0.195 1.332 H5 4JS 20 4JS H6 H6 H 0 1 N N N 67.442 7.474 18.447 -1.539 -2.605 0.498 H6 4JS 21 4JS H7 H7 H 0 1 N N N 68.363 8.717 20.379 -3.958 -2.699 0.206 H7 4JS 22 4JS H8 H8 H 0 1 N N N 66.858 9.462 22.203 -5.245 -0.663 -0.280 H8 4JS 23 4JS H9 H9 H 0 1 N N N 59.846 3.880 14.312 6.020 -1.056 -0.080 H9 4JS 24 4JS H10 H10 H 0 1 N N N 59.721 3.695 16.094 4.550 -2.015 0.216 H10 4JS 25 4JS H11 H11 H 0 1 N Y N 59.312 5.265 15.323 4.784 -1.208 -1.353 H11 4JS 26 4JS H12 H12 H 0 1 N N N 63.697 5.578 16.262 2.303 1.819 0.756 H12 4JS 27 # # 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 4JS C C1 SING N N 1 4JS C1 C2 SING N N 2 4JS C2 N SING N N 3 4JS C2 O DOUB N N 4 4JS N C3 SING N N 5 4JS C3 C11 DOUB Y N 6 4JS C3 C4 SING Y N 7 4JS C11 C10 SING Y N 8 4JS C4 N1 DOUB Y N 9 4JS C10 C9 DOUB Y N 10 4JS C10 C5 SING Y N 11 4JS C9 C8 SING Y N 12 4JS N1 C5 SING Y N 13 4JS C5 C6 DOUB Y N 14 4JS C8 C7 DOUB Y N 15 4JS C6 C7 SING Y N 16 4JS C11 H1 SING N N 17 4JS C4 H2 SING N N 18 4JS C6 H3 SING N N 19 4JS C1 H4 SING N N 20 4JS C1 H5 SING N N 21 4JS C9 H6 SING N N 22 4JS C8 H7 SING N N 23 4JS C7 H8 SING N N 24 4JS C H9 SING N N 25 4JS C H10 SING N N 26 4JS C H11 SING N N 27 4JS N H12 SING N N 28 # # 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 4JS SMILES ACDLabs 12.01 "n1c2ccccc2cc(c1)NC(CC)=O" 4JS InChI InChI 1.03 "InChI=1S/C12H12N2O/c1-2-12(15)14-10-7-9-5-3-4-6-11(9)13-8-10/h3-8H,2H2,1H3,(H,14,15)" 4JS InChIKey InChI 1.03 MISHSHICMVHYDE-UHFFFAOYSA-N 4JS SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cnc2ccccc2c1" 4JS SMILES CACTVS 3.385 "CCC(=O)Nc1cnc2ccccc2c1" 4JS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC(=O)Nc1cc2ccccc2nc1" 4JS SMILES "OpenEye OEToolkits" 1.9.2 "CCC(=O)Nc1cc2ccccc2nc1" # # 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 4JS "SYSTEMATIC NAME" ACDLabs 12.01 "N-(quinolin-3-yl)propanamide" 4JS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 N-quinolin-3-ylpropanamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4JS "Create component" 2015-03-23 RCSB 4JS "Initial release" 2015-08-12 RCSB 4JS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4JS _pdbx_chem_comp_synonyms.name "N-(quinolin-3-yl)prop-2-enamide, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##