data_S3S # _chem_comp.id S3S _chem_comp.name "ethyl 2-pyridin-4-ylethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-04 _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 165.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S3S _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 5R6X _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 S3S C4 C1 C 0 1 Y N N -17.689 64.865 83.566 1.199 -0.005 0.590 C4 S3S 1 S3S C5 C2 C 0 1 Y N N -18.632 64.335 84.324 1.844 1.188 0.306 C5 S3S 2 S3S C6 C3 C 0 1 Y N N -19.024 63.101 84.056 3.101 1.154 -0.268 C6 S3S 3 S3S C7 C4 C 0 1 Y N N -17.595 62.869 82.379 3.103 -1.149 -0.284 C7 S3S 4 S3S C8 C5 C 0 1 Y N N -17.109 64.112 82.539 1.847 -1.194 0.290 C8 S3S 5 S3S N N1 N 0 1 Y N N -18.519 62.346 83.115 3.685 0.005 -0.545 N S3S 6 S3S C C6 C 0 1 N N N -14.972 65.763 80.786 -4.898 0.001 -0.073 C S3S 7 S3S O O1 O 0 1 N N N -15.512 66.522 82.796 -2.522 -0.004 0.460 O S3S 8 S3S C1 C7 C 0 1 N N N -15.974 66.609 81.546 -3.475 0.006 -0.635 C1 S3S 9 S3S C2 C8 C 0 1 N N N -16.159 66.415 83.967 -1.219 -0.001 0.134 C2 S3S 10 S3S C3 C9 C 0 1 N N N -17.482 66.241 83.786 -0.172 -0.011 1.217 C3 S3S 11 S3S O1 O2 O 0 1 N N N -15.689 66.561 85.054 -0.887 0.009 -1.028 O1 S3S 12 S3S H1 H1 H 0 1 N N N -19.070 64.893 85.138 1.371 2.133 0.530 H1 S3S 13 S3S H2 H2 H 0 1 N N N -19.819 62.686 84.658 3.610 2.080 -0.493 H2 S3S 14 S3S H3 H3 H 0 1 N N N -17.185 62.267 81.581 3.615 -2.070 -0.521 H3 S3S 15 S3S H4 H4 H 0 1 N N N -16.320 64.505 81.914 1.375 -2.142 0.501 H4 S3S 16 S3S H5 H5 H 0 1 N N N -15.239 65.748 79.719 -5.614 0.008 -0.895 H5 S3S 17 S3S H6 H6 H 0 1 N N N -13.966 66.190 80.906 -5.047 -0.895 0.530 H6 S3S 18 S3S H7 H7 H 0 1 N N N -14.984 64.737 81.181 -5.047 0.885 0.547 H7 S3S 19 S3S H8 H8 H 0 1 N N N -15.972 67.650 81.190 -3.326 -0.879 -1.255 H8 S3S 20 S3S H9 H9 H 0 1 N N N -16.990 66.196 81.465 -3.326 0.901 -1.239 H9 S3S 21 S3S H10 H10 H 0 1 N N N -17.823 66.819 82.914 -0.288 -0.907 1.827 H10 S3S 22 S3S H11 H11 H 0 1 N N N -18.032 66.568 84.681 -0.288 0.873 1.844 H11 S3S 23 # # 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 S3S C C1 SING N N 1 S3S C1 O SING N N 2 S3S C7 C8 DOUB Y N 3 S3S C7 N SING Y N 4 S3S C8 C4 SING Y N 5 S3S O C2 SING N N 6 S3S N C6 DOUB Y N 7 S3S C4 C3 SING N N 8 S3S C4 C5 DOUB Y N 9 S3S C3 C2 SING N N 10 S3S C2 O1 DOUB N N 11 S3S C6 C5 SING Y N 12 S3S C5 H1 SING N N 13 S3S C6 H2 SING N N 14 S3S C7 H3 SING N N 15 S3S C8 H4 SING N N 16 S3S C H5 SING N N 17 S3S C H6 SING N N 18 S3S C H7 SING N N 19 S3S C1 H8 SING N N 20 S3S C1 H9 SING N N 21 S3S C3 H10 SING N N 22 S3S C3 H11 SING N N 23 # # 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 S3S InChI InChI 1.03 "InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3" S3S InChIKey InChI 1.03 QVLJLWHOILVHJJ-UHFFFAOYSA-N S3S SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)Cc1ccncc1" S3S SMILES CACTVS 3.385 "CCOC(=O)Cc1ccncc1" S3S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)Cc1ccncc1" S3S SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)Cc1ccncc1" # _pdbx_chem_comp_identifier.comp_id S3S _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 "ethyl 2-pyridin-4-ylethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S3S "Create component" 2020-03-04 RCSB S3S "Initial release" 2020-04-22 RCSB ##