data_R8Y # _chem_comp.id R8Y _chem_comp.name "N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 227.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R8Y _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 5RBT _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 R8Y C4 C1 C 0 1 N N N 51.008 5.117 42.873 4.046 0.211 0.293 C4 R8Y 1 R8Y C5 C2 C 0 1 N N N 51.978 9.266 45.220 -0.414 0.653 -0.501 C5 R8Y 2 R8Y C6 C3 C 0 1 Y N N 51.606 8.739 46.555 -1.831 0.619 -0.127 C6 R8Y 3 R8Y C7 C4 C 0 1 Y N N 51.359 9.677 47.543 -2.689 1.681 -0.176 C7 R8Y 4 R8Y C8 C5 C 0 1 Y N N 50.821 9.060 48.667 -3.965 1.369 0.231 C8 R8Y 5 R8Y C9 C6 C 0 1 Y N N 50.718 7.760 48.481 -4.147 0.096 0.601 C9 R8Y 6 R8Y O2 O1 O 0 1 N N N 52.123 10.497 45.141 0.054 1.648 -1.024 O2 R8Y 7 R8Y N N1 N 0 1 N N N 52.117 8.473 44.144 0.371 -0.416 -0.264 N R8Y 8 R8Y C2 C7 C 0 1 N N N 51.975 7.012 44.068 1.799 -0.362 -0.586 C2 R8Y 9 R8Y C3 C8 C 0 1 N N N 50.822 6.590 43.168 2.577 0.155 0.625 C3 R8Y 10 R8Y O1 O2 O 0 1 N N N 50.748 4.303 43.813 4.926 0.638 1.212 O1 R8Y 11 R8Y O O3 O 0 1 N N N 51.492 4.799 41.737 4.432 -0.133 -0.799 O R8Y 12 R8Y C1 C9 C 0 1 N N N 52.444 9.138 42.869 -0.203 -1.633 0.316 C1 R8Y 13 R8Y C C10 C 0 1 N N N 53.899 9.492 42.748 -0.851 -2.468 -0.790 C R8Y 14 R8Y S S1 S 0 1 Y N N 51.258 7.238 47.039 -2.700 -0.796 0.449 S R8Y 15 R8Y H1 H1 H 0 1 N N N 51.556 10.735 47.454 -2.395 2.668 -0.502 H1 R8Y 16 R8Y H2 H2 H 0 1 N N N 50.528 9.576 49.569 -4.762 2.098 0.251 H2 R8Y 17 R8Y H3 H3 H 0 1 N N N 50.308 7.095 49.226 -5.085 -0.313 0.946 H3 R8Y 18 R8Y H4 H4 H 0 1 N N N 51.795 6.621 45.080 2.151 -1.361 -0.844 H4 R8Y 19 R8Y H5 H5 H 0 1 N N N 52.908 6.586 43.671 1.956 0.308 -1.432 H5 R8Y 20 R8Y H6 H6 H 0 1 N N N 50.842 7.168 42.232 2.420 -0.515 1.471 H6 R8Y 21 R8Y H7 H7 H 0 1 N N N 49.863 6.755 43.681 2.225 1.154 0.883 H7 R8Y 22 R8Y H8 H8 H 0 1 N N N 50.970 3.421 43.539 5.857 0.656 0.953 H8 R8Y 23 R8Y H9 H9 H 0 1 N N N 51.851 10.061 42.793 0.585 -2.213 0.797 H9 R8Y 24 R8Y H10 H10 H 0 1 N N N 52.178 8.462 42.043 -0.957 -1.362 1.056 H10 R8Y 25 R8Y H11 H11 H 0 1 N N N 54.078 9.983 41.780 -0.097 -2.739 -1.529 H11 R8Y 26 R8Y H12 H12 H 0 1 N N N 54.179 10.176 43.563 -1.278 -3.373 -0.358 H12 R8Y 27 R8Y H13 H13 H 0 1 N N N 54.506 8.577 42.813 -1.638 -1.888 -1.270 H13 R8Y 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 R8Y O C4 DOUB N N 1 R8Y C C1 SING N N 2 R8Y C1 N SING N N 3 R8Y C4 C3 SING N N 4 R8Y C4 O1 SING N N 5 R8Y C3 C2 SING N N 6 R8Y C2 N SING N N 7 R8Y N C5 SING N N 8 R8Y O2 C5 DOUB N N 9 R8Y C5 C6 SING N N 10 R8Y C6 S SING Y N 11 R8Y C6 C7 DOUB Y N 12 R8Y S C9 SING Y N 13 R8Y C7 C8 SING Y N 14 R8Y C9 C8 DOUB Y N 15 R8Y C7 H1 SING N N 16 R8Y C8 H2 SING N N 17 R8Y C9 H3 SING N N 18 R8Y C2 H4 SING N N 19 R8Y C2 H5 SING N N 20 R8Y C3 H6 SING N N 21 R8Y C3 H7 SING N N 22 R8Y O1 H8 SING N N 23 R8Y C1 H9 SING N N 24 R8Y C1 H10 SING N N 25 R8Y C H11 SING N N 26 R8Y C H12 SING N N 27 R8Y C H13 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 R8Y SMILES ACDLabs 12.01 "C(CCN(C(c1sccc1)=O)CC)(O)=O" R8Y InChI InChI 1.03 "InChI=1S/C10H13NO3S/c1-2-11(6-5-9(12)13)10(14)8-4-3-7-15-8/h3-4,7H,2,5-6H2,1H3,(H,12,13)" R8Y InChIKey InChI 1.03 MURLSDPMXFXJIW-UHFFFAOYSA-N R8Y SMILES_CANONICAL CACTVS 3.385 "CCN(CCC(O)=O)C(=O)c1sccc1" R8Y SMILES CACTVS 3.385 "CCN(CCC(O)=O)C(=O)c1sccc1" R8Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CCC(=O)O)C(=O)c1cccs1" R8Y SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CCC(=O)O)C(=O)c1cccs1" # # 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 R8Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine" R8Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[ethyl(thiophen-2-ylcarbonyl)amino]propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R8Y "Create component" 2020-02-10 RCSB R8Y "Modify model coordinates code" 2020-03-19 RCSB R8Y "Initial release" 2020-06-03 RCSB ##