data_S34 # _chem_comp.id S34 _chem_comp.name "2-cyano-~{N}-(pyridin-4-ylmethyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-03 _chem_comp.pdbx_modified_date 2020-06-26 _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 175.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S34 _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 5R5R _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 S34 N1 N1 N 0 1 Y N N 15.073 22.163 11.818 -4.255 -0.004 -0.546 N1 S34 1 S34 N3 N2 N 0 1 N N N 18.825 22.482 5.366 5.396 -0.001 -0.152 N3 S34 2 S34 C4 C1 C 0 1 Y N N 15.214 20.229 10.433 -2.362 1.192 0.163 C4 S34 3 S34 C5 C2 C 0 1 Y N N 14.463 20.842 9.444 -1.698 0.003 0.421 C5 S34 4 S34 C6 C3 C 0 1 N N N 14.158 20.125 8.152 -0.289 0.006 0.955 C6 S34 5 S34 C7 C4 C 0 1 N N N 15.830 20.945 6.556 1.984 0.001 0.075 C7 S34 6 S34 C8 C5 C 0 1 N N N 17.088 20.595 5.774 2.957 -0.007 -1.076 C8 S34 7 S34 C1 C6 C 0 1 Y N N 14.030 22.137 9.674 -2.362 -1.190 0.177 C1 S34 8 S34 C2 C7 C 0 1 Y N N 14.348 22.753 10.865 -3.654 -1.154 -0.312 C2 S34 9 S34 C3 C8 C 0 1 Y N N 15.497 20.917 11.597 -3.655 1.150 -0.324 C3 S34 10 S34 C9 C9 C 0 1 N N N 18.041 21.685 5.629 4.333 -0.003 -0.554 C9 S34 11 S34 N2 N3 N 0 1 N N N 15.340 19.963 7.317 0.657 -0.001 -0.164 N2 S34 12 S34 O1 O1 O 0 1 N N N 15.294 22.051 6.484 2.394 0.008 1.216 O1 S34 13 S34 H1 H1 H 0 1 N N N 15.576 19.221 10.295 -1.876 2.140 0.342 H1 S34 14 S34 H2 H2 H 0 1 N N N 13.408 20.705 7.594 -0.131 0.900 1.558 H2 S34 15 S34 H3 H3 H 0 1 N N N 13.752 19.130 8.387 -0.131 -0.880 1.569 H3 S34 16 S34 H4 H4 H 0 1 N N N 16.786 20.269 4.768 2.799 -0.900 -1.679 H4 S34 17 S34 H5 H5 H 0 1 N N N 17.593 19.766 6.292 2.799 0.879 -1.691 H5 S34 18 S34 H6 H6 H 0 1 N N N 13.449 22.659 8.928 -1.875 -2.135 0.365 H6 S34 19 S34 H7 H7 H 0 1 N N N 13.994 23.759 11.035 -4.177 -2.079 -0.506 H7 S34 20 S34 H8 H8 H 0 1 N N N 16.085 20.427 12.359 -4.179 2.072 -0.527 H8 S34 21 S34 H9 H9 H 0 1 N N N 15.805 19.078 7.313 0.329 -0.007 -1.077 H9 S34 22 # # 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 S34 N3 C9 TRIP N N 1 S34 C9 C8 SING N N 2 S34 C8 C7 SING N N 3 S34 O1 C7 DOUB N N 4 S34 C7 N2 SING N N 5 S34 N2 C6 SING N N 6 S34 C6 C5 SING N N 7 S34 C5 C1 DOUB Y N 8 S34 C5 C4 SING Y N 9 S34 C1 C2 SING Y N 10 S34 C4 C3 DOUB Y N 11 S34 C2 N1 DOUB Y N 12 S34 C3 N1 SING Y N 13 S34 C4 H1 SING N N 14 S34 C6 H2 SING N N 15 S34 C6 H3 SING N N 16 S34 C8 H4 SING N N 17 S34 C8 H5 SING N N 18 S34 C1 H6 SING N N 19 S34 C2 H7 SING N N 20 S34 C3 H8 SING N N 21 S34 N2 H9 SING N N 22 # # 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 S34 InChI InChI 1.03 "InChI=1S/C9H9N3O/c10-4-1-9(13)12-7-8-2-5-11-6-3-8/h2-3,5-6H,1,7H2,(H,12,13)" S34 InChIKey InChI 1.03 ACPRFCGKSGKRCH-UHFFFAOYSA-N S34 SMILES_CANONICAL CACTVS 3.385 "O=C(CC#N)NCc1ccncc1" S34 SMILES CACTVS 3.385 "O=C(CC#N)NCc1ccncc1" S34 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnccc1CNC(=O)CC#N" S34 SMILES "OpenEye OEToolkits" 2.0.6 "c1cnccc1CNC(=O)CC#N" # _pdbx_chem_comp_identifier.comp_id S34 _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 "2-cyano-~{N}-(pyridin-4-ylmethyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S34 "Create component" 2020-03-03 RCSB S34 "Initial release" 2020-07-01 RCSB ##