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 
# 
