data_SZA # _chem_comp.id SZA _chem_comp.name "~{N}-(2-thiophen-2-ylethyl)pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-13 _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 232.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SZA _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 5R0M _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 SZA C4 C1 C 0 1 N N N 15.597 11.814 -41.793 -1.707 0.935 0.210 C4 SZA 1 SZA C5 C2 C 0 1 N N N 14.577 12.122 -42.870 -0.765 -0.267 0.121 C5 SZA 2 SZA C6 C3 C 0 1 N N N 15.482 12.133 -45.149 1.633 -0.689 0.023 C6 SZA 3 SZA N1 N1 N 0 1 Y N N 12.924 13.683 -48.167 5.630 0.659 -0.042 N1 SZA 4 SZA C7 C4 C 0 1 Y N N 14.656 12.438 -46.348 3.036 -0.215 0.000 C7 SZA 5 SZA C8 C5 C 0 1 Y N N 13.355 12.001 -46.499 4.099 -1.121 -0.078 C8 SZA 6 SZA C9 C6 C 0 1 Y N N 12.530 12.662 -47.398 5.392 -0.636 -0.097 C9 SZA 7 SZA C10 C7 C 0 1 Y N N 14.199 14.042 -48.062 4.659 1.546 0.034 C10 SZA 8 SZA C11 C8 C 0 1 Y N N 15.096 13.460 -47.176 3.336 1.149 0.057 C11 SZA 9 SZA O O1 O 0 1 N N N 16.579 12.634 -45.040 1.392 -1.879 -0.027 O SZA 10 SZA N N2 N 0 1 N N N 14.901 11.468 -44.140 0.623 0.201 0.099 N SZA 11 SZA C2 C9 C 0 1 Y N N 16.562 12.763 -41.021 -3.135 0.454 0.233 C2 SZA 12 SZA C1 C10 C 0 1 Y N N 17.940 12.659 -40.897 -3.829 0.155 1.333 C1 SZA 13 SZA S S1 S 0 1 Y N N 16.045 14.024 -39.955 -4.145 0.207 -1.186 S SZA 14 SZA C3 C11 C 0 1 Y N N 17.569 14.313 -39.408 -5.489 -0.310 -0.176 C3 SZA 15 SZA C C12 C 0 1 Y N N 18.497 13.540 -39.975 -5.127 -0.268 1.107 C SZA 16 SZA H1 H1 H 0 1 N N N 15.010 11.327 -41.000 -1.498 1.494 1.122 H1 SZA 17 SZA H2 H2 H 0 1 N N N 16.265 11.076 -42.261 -1.555 1.581 -0.655 H2 SZA 18 SZA H3 H3 H 0 1 N N N 14.547 13.210 -43.029 -0.917 -0.913 0.986 H3 SZA 19 SZA H4 H4 H 0 1 N N N 13.590 11.773 -42.533 -0.975 -0.826 -0.791 H4 SZA 20 SZA H5 H5 H 0 1 N N N 12.987 11.161 -45.929 3.911 -2.184 -0.124 H5 SZA 21 SZA H6 H6 H 0 1 N N N 11.505 12.331 -47.482 6.219 -1.328 -0.157 H6 SZA 22 SZA H7 H7 H 0 1 N N N 14.559 14.833 -48.703 4.900 2.598 0.076 H7 SZA 23 SZA H8 H8 H 0 1 N N N 16.121 13.798 -47.132 2.545 1.882 0.119 H8 SZA 24 SZA H9 H9 H 0 1 N N N 14.683 10.499 -44.258 0.815 1.151 0.139 H9 SZA 25 SZA H10 H10 H 0 1 N N N 18.529 11.955 -41.467 -3.408 0.237 2.324 H10 SZA 26 SZA H11 H11 H 0 1 N N N 17.797 15.058 -38.660 -6.460 -0.613 -0.540 H11 SZA 27 SZA H12 H12 H 0 1 N N N 19.551 13.592 -39.746 -5.797 -0.541 1.909 H12 SZA 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 SZA N1 C10 DOUB Y N 1 SZA N1 C9 SING Y N 2 SZA C10 C11 SING Y N 3 SZA C9 C8 DOUB Y N 4 SZA C11 C7 DOUB Y N 5 SZA C8 C7 SING Y N 6 SZA C7 C6 SING N N 7 SZA C6 O DOUB N N 8 SZA C6 N SING N N 9 SZA N C5 SING N N 10 SZA C5 C4 SING N N 11 SZA C4 C2 SING N N 12 SZA C2 C1 DOUB Y N 13 SZA C2 S SING Y N 14 SZA C1 C SING Y N 15 SZA C C3 DOUB Y N 16 SZA S C3 SING Y N 17 SZA C4 H1 SING N N 18 SZA C4 H2 SING N N 19 SZA C5 H3 SING N N 20 SZA C5 H4 SING N N 21 SZA C8 H5 SING N N 22 SZA C9 H6 SING N N 23 SZA C10 H7 SING N N 24 SZA C11 H8 SING N N 25 SZA N H9 SING N N 26 SZA C1 H10 SING N N 27 SZA C3 H11 SING N N 28 SZA C H12 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 SZA InChI InChI 1.03 "InChI=1S/C12H12N2OS/c15-12(10-3-6-13-7-4-10)14-8-5-11-2-1-9-16-11/h1-4,6-7,9H,5,8H2,(H,14,15)" SZA InChIKey InChI 1.03 MBRRKSONRBUYSE-UHFFFAOYSA-N SZA SMILES_CANONICAL CACTVS 3.385 "O=C(NCCc1sccc1)c2ccncc2" SZA SMILES CACTVS 3.385 "O=C(NCCc1sccc1)c2ccncc2" SZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)CCNC(=O)c2ccncc2" SZA SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)CCNC(=O)c2ccncc2" # _pdbx_chem_comp_identifier.comp_id SZA _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}-(2-thiophen-2-ylethyl)pyridine-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SZA "Create component" 2020-03-13 RCSB SZA "Initial release" 2020-06-03 RCSB ##