data_S8J # _chem_comp.id S8J _chem_comp.name "3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N5 O2" _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 247.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S8J _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 5R8N _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 S8J N1 N1 N 0 1 Y N N 38.630 3.137 72.895 3.234 1.146 -0.000 N1 S8J 1 S8J N3 N2 N 0 1 Y N N 38.592 5.031 71.972 5.053 0.087 0.000 N3 S8J 2 S8J C4 C1 C 0 1 Y N N 38.607 -0.460 73.551 -2.336 -2.234 -0.000 C4 S8J 3 S8J C5 C2 C 0 1 Y N N 39.468 0.638 73.665 -1.050 -1.734 -0.000 C5 S8J 4 S8J C6 C3 C 0 1 Y N N 39.580 1.323 74.886 -0.839 -0.354 -0.000 C6 S8J 5 S8J C7 C4 C 0 1 Y N N 38.825 0.943 75.985 -1.932 0.514 -0.000 C7 S8J 6 S8J C8 C5 C 0 1 N N N 40.595 2.382 75.138 0.537 0.186 -0.000 C8 S8J 7 S8J C10 C6 C 0 1 N N N 38.232 6.031 71.026 6.487 -0.212 -0.000 C10 S8J 8 S8J N N3 N 0 1 N N N 40.510 3.633 74.465 1.590 -0.654 0.000 N S8J 9 S8J C C7 C 0 1 N N N 37.227 -2.069 78.804 -6.650 1.341 -0.000 C S8J 10 S8J O O1 O 0 1 N N N 37.317 -0.669 76.932 -4.285 0.842 -0.000 O S8J 11 S8J C1 C8 C 0 1 N N N 38.161 -1.454 77.769 -5.583 0.244 0.000 C1 S8J 12 S8J C2 C9 C 0 1 Y N N 37.985 -0.175 75.854 -3.218 0.001 0.000 C2 S8J 13 S8J C3 C10 C 0 1 Y N N 37.859 -0.883 74.645 -3.418 -1.373 0.000 C3 S8J 14 S8J C9 C11 C 0 1 Y N N 39.586 4.004 73.512 2.892 -0.144 0.000 C9 S8J 15 S8J N2 N4 N 0 1 Y N N 38.066 3.796 71.972 4.514 1.259 -0.000 N2 S8J 16 S8J N4 N5 N 0 1 Y N N 39.539 5.244 72.926 4.005 -0.848 0.001 N4 S8J 17 S8J O1 O2 O 0 1 N N N 41.515 2.163 75.900 0.718 1.388 -0.000 O1 S8J 18 S8J H1 H1 H 0 1 N N N 38.523 -0.981 72.609 -2.498 -3.302 -0.004 H1 S8J 19 S8J H2 H2 H 0 1 N N N 40.047 0.959 72.812 -0.208 -2.409 -0.000 H2 S8J 20 S8J H3 H3 H 0 1 N N N 38.881 1.490 76.914 -1.775 1.582 0.000 H3 S8J 21 S8J H4 H4 H 0 1 N N N 37.482 5.626 70.331 6.843 -0.286 1.027 H4 S8J 22 S8J H5 H5 H 0 1 N N N 37.811 6.900 71.553 6.661 -1.157 -0.514 H5 S8J 23 S8J H6 H6 H 0 1 N N N 39.124 6.341 70.462 7.024 0.585 -0.515 H6 S8J 24 S8J H7 H7 H 0 1 N N N 41.196 4.318 74.710 1.446 -1.613 0.000 H7 S8J 25 S8J H8 H8 H 0 1 N N N 37.808 -2.697 79.496 -6.535 1.960 -0.890 H8 S8J 26 S8J H9 H9 H 0 1 N N N 36.727 -1.268 79.368 -7.640 0.885 0.000 H9 S8J 27 S8J H10 H10 H 0 1 N N N 36.472 -2.686 78.295 -6.535 1.960 0.890 H10 S8J 28 S8J H11 H11 H 0 1 N N N 38.662 -2.240 77.185 -5.698 -0.374 0.890 H11 S8J 29 S8J H12 H12 H 0 1 N N N 38.917 -0.822 78.258 -5.698 -0.375 -0.890 H12 S8J 30 S8J H13 H13 H 0 1 N N N 37.198 -1.734 74.568 -4.422 -1.771 0.000 H13 S8J 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 S8J C10 N3 SING N N 1 S8J N3 N2 SING Y N 2 S8J N3 N4 SING Y N 3 S8J N2 N1 DOUB Y N 4 S8J N1 C9 SING Y N 5 S8J N4 C9 DOUB Y N 6 S8J C9 N SING N N 7 S8J C4 C5 DOUB Y N 8 S8J C4 C3 SING Y N 9 S8J C5 C6 SING Y N 10 S8J N C8 SING N N 11 S8J C3 C2 DOUB Y N 12 S8J C6 C8 SING N N 13 S8J C6 C7 DOUB Y N 14 S8J C8 O1 DOUB N N 15 S8J C2 C7 SING Y N 16 S8J C2 O SING N N 17 S8J O C1 SING N N 18 S8J C1 C SING N N 19 S8J C4 H1 SING N N 20 S8J C5 H2 SING N N 21 S8J C7 H3 SING N N 22 S8J C10 H4 SING N N 23 S8J C10 H5 SING N N 24 S8J C10 H6 SING N N 25 S8J N H7 SING N N 26 S8J C H8 SING N N 27 S8J C H9 SING N N 28 S8J C H10 SING N N 29 S8J C1 H11 SING N N 30 S8J C1 H12 SING N N 31 S8J 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 S8J InChI InChI 1.03 "InChI=1S/C11H13N5O2/c1-3-18-9-6-4-5-8(7-9)10(17)12-11-13-15-16(2)14-11/h4-7H,3H2,1-2H3,(H,12,14,17)" S8J InChIKey InChI 1.03 QUQSTKZNAZQZRQ-UHFFFAOYSA-N S8J SMILES_CANONICAL CACTVS 3.385 "CCOc1cccc(c1)C(=O)Nc2nnn(C)n2" S8J SMILES CACTVS 3.385 "CCOc1cccc(c1)C(=O)Nc2nnn(C)n2" S8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1cccc(c1)C(=O)Nc2nnn(n2)C" S8J SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1cccc(c1)C(=O)Nc2nnn(n2)C" # _pdbx_chem_comp_identifier.comp_id S8J _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 "3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S8J "Create component" 2020-03-05 RCSB S8J "Initial release" 2020-04-22 RCSB ##