data_S7S # _chem_comp.id S7S _chem_comp.name "~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-05 _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 183.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S7S _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 5R8E _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 S7S N1 N1 N 0 1 Y N N 38.815 0.739 76.887 -0.886 -1.004 -0.082 N1 S7S 1 S7S N3 N2 N 0 1 Y N N 40.969 0.425 77.056 -2.751 -0.047 -0.277 N3 S7S 2 S7S C4 C1 C 0 1 Y N N 39.503 1.595 75.950 -0.607 0.297 -0.181 C4 S7S 3 S7S C5 C2 C 0 1 N N N 42.278 -0.262 77.438 -4.195 0.176 -0.383 C5 S7S 4 S7S C6 C3 C 0 1 N N N 42.795 0.012 78.835 -4.783 0.381 1.014 C6 S7S 5 S7S N N3 N 0 1 N N N 38.897 2.429 75.040 0.667 0.873 -0.157 N S7S 6 S7S C C4 C 0 1 N N N 38.534 5.951 71.740 5.578 0.247 0.188 C S7S 7 S7S O O1 O 0 1 N N N 40.797 3.453 74.214 1.634 -1.110 0.077 O S7S 8 S7S C1 C5 C 0 1 N N N 39.464 5.115 72.549 4.184 -0.384 0.162 C1 S7S 9 S7S C2 C6 C 0 1 N N N 38.693 4.086 73.349 3.131 0.714 0.002 C2 S7S 10 S7S C3 C7 C 0 1 N N N 39.610 3.316 74.193 1.758 0.093 -0.023 C3 S7S 11 S7S N2 N4 N 0 1 Y N N 39.726 0.088 77.519 -2.158 -1.184 -0.141 N2 S7S 12 S7S N4 N5 N 0 1 Y N N 40.881 1.393 76.081 -1.750 0.938 -0.305 N4 S7S 13 S7S H1 H1 H 0 1 N N N 42.127 -1.347 77.343 -4.383 1.061 -0.990 H1 S7S 14 S7S H2 H2 H 0 1 N N N 43.049 0.065 76.725 -4.662 -0.691 -0.851 H2 S7S 15 S7S H3 H3 H 0 1 N N N 43.737 -0.534 78.992 -4.596 -0.505 1.621 H3 S7S 16 S7S H4 H4 H 0 1 N N N 42.973 1.091 78.955 -4.316 1.247 1.482 H4 S7S 17 S7S H5 H5 H 0 1 N N N 42.051 -0.322 79.573 -5.858 0.546 0.935 H5 S7S 18 S7S H6 H6 H 0 1 N N N 37.900 2.409 74.972 0.766 1.835 -0.237 H6 S7S 19 S7S H7 H7 H 0 1 N N N 39.111 6.692 71.166 5.751 0.783 -0.745 H7 S7S 20 S7S H8 H8 H 0 1 N N N 37.972 5.308 71.047 5.647 0.942 1.025 H8 S7S 21 S7S H9 H9 H 0 1 N N N 37.832 6.471 72.409 6.328 -0.535 0.302 H9 S7S 22 S7S H10 H10 H 0 1 N N N 40.165 4.599 71.876 4.115 -1.079 -0.675 H10 S7S 23 S7S H11 H11 H 0 1 N N N 40.026 5.762 73.238 4.011 -0.920 1.095 H11 S7S 24 S7S H12 H12 H 0 1 N N N 37.955 4.597 73.985 3.200 1.409 0.839 H12 S7S 25 S7S H13 H13 H 0 1 N N N 38.173 3.404 72.660 3.304 1.250 -0.931 H13 S7S 26 # # 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 S7S C C1 SING N N 1 S7S C1 C2 SING N N 2 S7S C2 C3 SING N N 3 S7S C3 O DOUB N N 4 S7S C3 N SING N N 5 S7S N C4 SING N N 6 S7S C4 N4 DOUB Y N 7 S7S C4 N1 SING Y N 8 S7S N4 N3 SING Y N 9 S7S N1 N2 DOUB Y N 10 S7S N3 C5 SING N N 11 S7S N3 N2 SING Y N 12 S7S C5 C6 SING N N 13 S7S C5 H1 SING N N 14 S7S C5 H2 SING N N 15 S7S C6 H3 SING N N 16 S7S C6 H4 SING N N 17 S7S C6 H5 SING N N 18 S7S N H6 SING N N 19 S7S C H7 SING N N 20 S7S C H8 SING N N 21 S7S C H9 SING N N 22 S7S C1 H10 SING N N 23 S7S C1 H11 SING N N 24 S7S C2 H12 SING N N 25 S7S C2 H13 SING N N 26 # # 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 S7S InChI InChI 1.03 "InChI=1S/C7H13N5O/c1-3-5-6(13)8-7-9-11-12(4-2)10-7/h3-5H2,1-2H3,(H,8,10,13)" S7S InChIKey InChI 1.03 DUUFAOAFBKVYMI-UHFFFAOYSA-N S7S SMILES_CANONICAL CACTVS 3.385 "CCCC(=O)Nc1nnn(CC)n1" S7S SMILES CACTVS 3.385 "CCCC(=O)Nc1nnn(CC)n1" S7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCC(=O)Nc1nnn(n1)CC" S7S SMILES "OpenEye OEToolkits" 2.0.6 "CCCC(=O)Nc1nnn(n1)CC" # _pdbx_chem_comp_identifier.comp_id S7S _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-ethyl-1,2,3,4-tetrazol-5-yl)butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S7S "Create component" 2020-03-05 RCSB S7S "Initial release" 2020-04-22 RCSB ##