data_LDS # _chem_comp.id LDS _chem_comp.name "N-(4-ethoxyphenyl)pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-22 _chem_comp.pdbx_modified_date 2019-05-03 _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 243.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LDS _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 5QON _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 LDS N1 N1 N 0 1 Y N N -48.878 29.054 67.531 -5.324 0.800 0.402 N1 LDS 1 LDS C4 C1 C 0 1 Y N N -43.607 29.423 71.088 1.479 -1.296 0.143 C4 LDS 2 LDS C5 C2 C 0 1 Y N N -44.703 30.132 70.599 0.595 -0.301 -0.253 C5 LDS 3 LDS C6 C3 C 0 1 Y N N -45.748 30.578 71.456 1.074 0.959 -0.590 C6 LDS 4 LDS C7 C4 C 0 1 Y N N -45.653 30.344 72.847 2.429 1.220 -0.530 C7 LDS 5 LDS C8 C5 C 0 1 N N N -45.375 30.183 68.150 -1.666 0.396 0.006 C8 LDS 6 LDS C10 C6 C 0 1 Y N N -47.790 29.846 67.750 -4.033 1.081 0.371 C10 LDS 7 LDS N N2 N 0 1 N N N -44.593 30.524 69.248 -0.778 -0.567 -0.313 N LDS 8 LDS C C7 C 0 1 N N N -42.143 28.915 75.149 6.950 -0.111 0.341 C LDS 9 LDS O O1 O 0 1 N N N -44.410 29.471 74.720 4.645 0.483 -0.078 O LDS 10 LDS C1 C8 C 0 1 N N N -43.220 30.006 75.267 5.496 -0.587 0.337 C1 LDS 11 LDS C11 C9 C 0 1 Y N N -48.744 27.708 67.737 -5.742 -0.422 0.121 C11 LDS 12 LDS C12 C10 C 0 1 Y N N -47.520 27.146 68.184 -4.829 -1.414 -0.207 C12 LDS 13 LDS C2 C11 C 0 1 Y N N -44.538 29.657 73.337 3.311 0.225 -0.135 C2 LDS 14 LDS C3 C12 C 0 1 Y N N -43.514 29.173 72.447 2.833 -1.033 0.201 C3 LDS 15 LDS C9 C13 C 0 1 Y N N -46.564 29.279 68.164 -3.113 0.086 0.041 C9 LDS 16 LDS N2 N3 N 0 1 Y N N -46.425 27.934 68.408 -3.540 -1.142 -0.240 N2 LDS 17 LDS O1 O2 O 0 1 N N N -45.095 30.665 67.073 -1.278 1.519 0.264 O1 LDS 18 LDS H1 H1 H 0 1 N N N -42.839 29.073 70.415 1.107 -2.274 0.409 H1 LDS 19 LDS H2 H2 H 0 1 N N N -46.606 31.091 71.047 0.388 1.733 -0.898 H2 LDS 20 LDS H3 H3 H 0 1 N N N -46.426 30.689 73.518 2.802 2.199 -0.792 H3 LDS 21 LDS H4 H4 H 0 1 N N N -47.866 30.914 67.606 -3.691 2.079 0.601 H4 LDS 22 LDS H5 H5 H 0 1 N N N -43.834 31.144 69.049 -1.091 -1.444 -0.585 H5 LDS 23 LDS H6 H6 H 0 1 N N N -41.195 29.288 75.564 7.056 0.726 1.031 H6 LDS 24 LDS H7 H7 H 0 1 N N N -42.462 28.023 75.708 7.598 -0.928 0.658 H7 LDS 25 LDS H8 H8 H 0 1 N N N -42.001 28.653 74.090 7.230 0.207 -0.663 H8 LDS 26 LDS H9 H9 H 0 1 N N N -42.915 30.901 74.705 5.389 -1.424 -0.353 H9 LDS 27 LDS H10 H10 H 0 1 N N N -43.375 30.271 76.323 5.215 -0.906 1.341 H10 LDS 28 LDS H11 H11 H 0 1 N N N -49.588 27.059 67.555 -6.797 -0.649 0.147 H11 LDS 29 LDS H12 H12 H 0 1 N N N -47.452 26.081 68.350 -5.175 -2.411 -0.435 H12 LDS 30 LDS H13 H13 H 0 1 N N N -42.675 28.616 72.839 3.520 -1.806 0.513 H13 LDS 31 # # 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 LDS O1 C8 DOUB N N 1 LDS N1 C11 DOUB Y N 2 LDS N1 C10 SING Y N 3 LDS C11 C12 SING Y N 4 LDS C10 C9 DOUB Y N 5 LDS C8 C9 SING N N 6 LDS C8 N SING N N 7 LDS C9 N2 SING Y N 8 LDS C12 N2 DOUB Y N 9 LDS N C5 SING N N 10 LDS C5 C4 DOUB Y N 11 LDS C5 C6 SING Y N 12 LDS C4 C3 SING Y N 13 LDS C6 C7 DOUB Y N 14 LDS C3 C2 DOUB Y N 15 LDS C7 C2 SING Y N 16 LDS C2 O SING N N 17 LDS O C1 SING N N 18 LDS C C1 SING N N 19 LDS C4 H1 SING N N 20 LDS C6 H2 SING N N 21 LDS C7 H3 SING N N 22 LDS C10 H4 SING N N 23 LDS N H5 SING N N 24 LDS C H6 SING N N 25 LDS C H7 SING N N 26 LDS C H8 SING N N 27 LDS C1 H9 SING N N 28 LDS C1 H10 SING N N 29 LDS C11 H11 SING N N 30 LDS C12 H12 SING N N 31 LDS C3 H13 SING N N 32 # # 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 LDS SMILES ACDLabs 12.01 "n2ccnc(C(Nc1ccc(cc1)OCC)=O)c2" LDS InChI InChI 1.03 "InChI=1S/C13H13N3O2/c1-2-18-11-5-3-10(4-6-11)16-13(17)12-9-14-7-8-15-12/h3-9H,2H2,1H3,(H,16,17)" LDS InChIKey InChI 1.03 QLRHMFFHGZFFID-UHFFFAOYSA-N LDS SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(NC(=O)c2cnccn2)cc1" LDS SMILES CACTVS 3.385 "CCOc1ccc(NC(=O)c2cnccn2)cc1" LDS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1)NC(=O)c2cnccn2" LDS SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1)NC(=O)c2cnccn2" # # 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 LDS "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-ethoxyphenyl)pyrazine-2-carboxamide" LDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-ethoxyphenyl)pyrazine-2-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 LDS "Create component" 2019-02-22 RCSB LDS "Initial release" 2019-05-08 RCSB ##