data_UKG
# 
_chem_comp.id                                    UKG 
_chem_comp.name                                  "4-bromanyl-5-chloranyl-~{N}-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]thiophene-2-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H7 Br Cl N5 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-06 
_chem_comp.pdbx_modified_date                    2024-01-26 
_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                        420.693 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UKG 
_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        8CGP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
UKG C13  C1  C  0 1 Y N N N N N 9.713  -8.213  65.290 -3.230 -1.662 -1.730 C13  UKG 1  
UKG C15  C2  C  0 1 Y N N N N N 7.632  -10.878 61.790 1.231  -1.379 0.054  C15  UKG 2  
UKG C17  C3  C  0 1 Y N N N N N 5.294  -10.689 62.407 2.658  0.414  0.115  C17  UKG 3  
UKG C04  C4  C  0 1 Y N N N N N 10.168 -9.774  63.510 -2.037 -1.647 0.356  C04  UKG 4  
UKG C05  C5  C  0 1 Y N N N N N 10.340 -8.725  62.632 -2.682 -0.474 0.721  C05  UKG 5  
UKG C06  C6  C  0 1 Y N N N N N 10.199 -7.429  63.078 -3.610 0.104  -0.144 C06  UKG 6  
UKG C07  C7  C  0 1 Y N N N N N 10.408 -6.315  62.079 -4.302 1.355  0.239  C07  UKG 7  
UKG C12  C8  C  0 1 Y N N N N N 9.890  -7.163  64.401 -3.881 -0.498 -1.373 C12  UKG 8  
UKG C14  C9  C  0 1 Y N N N N N 9.852  -9.519  64.841 -2.313 -2.238 -0.871 C14  UKG 9  
UKG C16  C10 C  0 1 Y N N N N N 6.556  -11.523 62.475 2.068  -0.643 0.787  C16  UKG 10 
UKG C19  C11 C  0 1 Y N N N N N 5.558  -9.492  61.670 2.291  0.542  -1.163 C19  UKG 11 
UKG N03  N1  N  0 1 N N N N N N 10.301 -11.125 62.990 -1.110 -2.233 1.221  N03  UKG 12 
UKG N08  N2  N  0 1 Y N N N N N 11.035 -5.166  62.318 -5.222 2.025  -0.498 N08  UKG 13 
UKG N09  N3  N  0 1 Y N N N N N 11.016 -4.458  61.174 -5.582 3.137  0.283  N09  UKG 14 
UKG N10  N4  N  0 1 Y N N N N N 10.393 -5.168  60.233 -4.895 3.066  1.372  N10  UKG 15 
UKG N11  N5  N  0 1 Y N N N N N 10.014 -6.339  60.798 -4.145 2.024  1.361  N11  UKG 16 
UKG O01  O1  O  0 1 N N N N N N 9.922  -11.417 60.379 0.035  -3.567 -0.511 O01  UKG 17 
UKG O22  O2  O  0 1 N N N N N N 9.151  -13.102 61.664 1.059  -3.283 1.751  O22  UKG 18 
UKG S02  S1  S  0 1 N N N N N N 9.294  -11.637 61.687 0.338  -2.782 0.634  S02  UKG 19 
UKG S21  S2  S  0 1 Y N N N N N 7.102  -9.461  61.186 1.150  -0.730 -1.579 S21  UKG 20 
UKG BR18 BR1 BR 0 0 N N N N N N 3.613  -11.220 63.214 3.877  1.596  0.946  BR18 UKG 21 
UKG CL20 CL1 CL 0 0 N N N N N N 4.359  -8.226  61.332 2.862  1.769  -2.250 CL20 UKG 22 
UKG H1   H1  H  0 1 N N N N N N 9.469  -8.016  66.323 -3.441 -2.126 -2.683 H1   UKG 23 
UKG H2   H2  H  0 1 N N N N N N 10.584 -8.919  61.598 -2.469 -0.013 1.674  H2   UKG 24 
UKG H3   H3  H  0 1 N N N N N N 9.787  -6.143  64.739 -4.600 -0.053 -2.045 H3   UKG 25 
UKG H4   H4  H  0 1 N N N N N N 9.714  -10.341 65.528 -1.811 -3.151 -1.154 H4   UKG 26 
UKG H5   H5  H  0 1 N N N N N N 6.633  -12.478 62.974 2.269  -0.855 1.826  H5   UKG 27 
UKG H6   H6  H  0 1 N N N N N N 10.129 -11.748 63.753 -1.315 -2.318 2.165  H6   UKG 28 
UKG H7   H7  H  0 1 N N N N N N 11.444 -4.882  63.185 -5.560 1.788  -1.376 H7   UKG 29 
# 
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 
UKG N10  N11  SING Y N 1  
UKG N10  N09  DOUB Y N 2  
UKG O01  S02  DOUB N N 3  
UKG N11  C07  DOUB Y N 4  
UKG N09  N08  SING Y N 5  
UKG S21  C19  SING Y N 6  
UKG S21  C15  SING Y N 7  
UKG CL20 C19  SING N N 8  
UKG O22  S02  DOUB N N 9  
UKG C19  C17  DOUB Y N 10 
UKG S02  C15  SING N N 11 
UKG S02  N03  SING N N 12 
UKG C15  C16  DOUB Y N 13 
UKG C07  N08  SING Y N 14 
UKG C07  C06  SING N N 15 
UKG C17  C16  SING Y N 16 
UKG C17  BR18 SING N N 17 
UKG C05  C06  DOUB Y N 18 
UKG C05  C04  SING Y N 19 
UKG N03  C04  SING N N 20 
UKG C06  C12  SING Y N 21 
UKG C04  C14  DOUB Y N 22 
UKG C12  C13  DOUB Y N 23 
UKG C14  C13  SING Y N 24 
UKG C13  H1   SING N N 25 
UKG C05  H2   SING N N 26 
UKG C12  H3   SING N N 27 
UKG C14  H4   SING N N 28 
UKG C16  H5   SING N N 29 
UKG N03  H6   SING N N 30 
UKG N08  H7   SING N N 31 
# 
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 
UKG InChI            InChI                1.06  "InChI=1S/C11H7BrClN5O2S2/c12-8-5-9(21-10(8)13)22(19,20)16-7-3-1-2-6(4-7)11-14-17-18-15-11/h1-5,16H,(H,14,15,17,18)" 
UKG InChIKey         InChI                1.06  LKCZAUKSYHEDJR-UHFFFAOYSA-N                                                                                          
UKG SMILES_CANONICAL CACTVS               3.385 "Clc1sc(cc1Br)[S](=O)(=O)Nc2cccc(c2)c3[nH]nnn3"                                                                      
UKG SMILES           CACTVS               3.385 "Clc1sc(cc1Br)[S](=O)(=O)Nc2cccc(c2)c3[nH]nnn3"                                                                      
UKG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NS(=O)(=O)c2cc(c(s2)Cl)Br)c3[nH]nnn3"                                                                    
UKG SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NS(=O)(=O)c2cc(c(s2)Cl)Br)c3[nH]nnn3"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           UKG 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-bromanyl-5-chloranyl-~{N}-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]thiophene-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UKG "Create component" 2023-02-06 PDBE 
UKG "Initial release"  2024-01-31 RCSB 
# 
