data_U7E # _chem_comp.id U7E _chem_comp.name "5-(3-SULFAMOYLPHENYL)-1H-1,2,3,4-TETRAZOL-1-IDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-30 _chem_comp.pdbx_modified_date 2015-10-16 _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 225.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U7E _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 5A6N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 U7E O1 O1 O 0 1 N N N 6.365 112.695 100.762 -3.737 0.278 0.642 O1 U7E 1 U7E S S S 0 1 N N N 7.725 113.157 100.724 -2.717 -0.551 0.103 S U7E 2 U7E O O O 0 1 N N N 8.614 112.036 100.943 -2.344 -1.797 0.676 O U7E 3 U7E N4 N4 N 0 1 N N N 8.065 113.823 99.320 -3.152 -0.868 -1.463 N4 U7E 4 U7E C C C 0 1 Y N N 7.916 114.250 101.883 -1.254 0.429 0.049 C U7E 5 U7E C5 C5 C 0 1 Y N N 6.838 114.745 102.604 -1.349 1.809 0.012 C5 U7E 6 U7E C4 C4 C 0 1 Y N N 7.056 115.693 103.613 -0.206 2.586 -0.030 C4 U7E 7 U7E C3 C3 C 0 1 Y N N 8.346 116.153 103.886 1.038 1.988 -0.035 C3 U7E 8 U7E C2 C2 C 0 1 Y N N 9.432 115.662 103.159 1.141 0.598 0.002 C2 U7E 9 U7E C1 C1 C 0 1 Y N N 9.199 114.711 102.167 -0.016 -0.180 0.050 C1 U7E 10 U7E C6 C6 C 0 1 Y N N 10.840 116.110 103.402 2.471 -0.050 -0.004 C6 U7E 11 U7E N3 N3 N 0 1 Y N N 12.005 115.806 102.807 3.673 0.577 -0.043 N3 U7E 12 U7E N2 N2 N 0 1 Y N N 13.020 116.519 103.502 4.628 -0.454 -0.032 N2 U7E 13 U7E N1 N1 N 0 1 Y N N 12.425 117.299 104.490 3.977 -1.566 0.011 N1 U7E 14 U7E N N N 0 1 Y N N 11.057 117.007 104.379 2.713 -1.343 0.034 N U7E 15 U7E H41N H41N H 0 0 N N N 9.015 114.135 99.320 -2.618 -0.522 -2.195 H41N U7E 16 U7E H42N H42N H 0 0 N N N 7.935 113.150 98.592 -3.941 -1.401 -1.649 H42N U7E 17 U7E H5 H5 H 0 1 N N N 5.837 114.402 102.389 -2.320 2.282 0.016 H5 U7E 18 U7E H1 H1 H 0 1 N N N 10.035 114.322 101.604 0.056 -1.257 0.084 H1 U7E 19 U7E H4 H4 H 0 1 N N N 6.220 116.071 104.184 -0.286 3.663 -0.059 H4 U7E 20 U7E H3 H3 H 0 1 N N N 8.504 116.889 104.660 1.931 2.596 -0.068 H3 U7E 21 U7E HA HA H 0 1 N N N 12.134 115.196 102.025 3.838 1.533 -0.074 HA U7E 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 U7E O1 S DOUB N N 1 U7E S O DOUB N N 2 U7E S N4 SING N N 3 U7E S C SING N N 4 U7E C C5 SING Y N 5 U7E C C1 DOUB Y N 6 U7E C5 C4 DOUB Y N 7 U7E C4 C3 SING Y N 8 U7E C3 C2 DOUB Y N 9 U7E C2 C1 SING Y N 10 U7E C2 C6 SING N N 11 U7E C6 N3 SING Y N 12 U7E C6 N DOUB Y N 13 U7E N3 N2 SING Y N 14 U7E N2 N1 DOUB Y N 15 U7E N1 N SING Y N 16 U7E N4 H41N SING N N 17 U7E N4 H42N SING N N 18 U7E C5 H5 SING N N 19 U7E C1 H1 SING N N 20 U7E C4 H4 SING N N 21 U7E C3 H3 SING N N 22 U7E N3 HA SING N N 23 # 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 U7E InChI InChI 1.03 "InChI=1S/C7H7N5O2S/c8-15(13,14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H2,8,13,14)(H,9,10,11,12)" U7E InChIKey InChI 1.03 BIOBAIFFWOWFPU-UHFFFAOYSA-N U7E SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1cccc(c1)c2[nH]nnn2" U7E SMILES CACTVS 3.385 "N[S](=O)(=O)c1cccc(c1)c2[nH]nnn2" U7E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)N)c2[nH]nnn2" U7E SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)N)c2[nH]nnn2" # 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 U7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(1H-1,2,3,4-tetrazol-5-yl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U7E "Create component" 2015-06-30 EBI U7E "Initial release" 2015-10-21 RCSB #