data_95P
# 
_chem_comp.id                                    95P 
_chem_comp.name                                  "4-bromo-N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-chlorothiophene-2-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H4 Br2 Cl N3 O3 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-04-03 
_chem_comp.pdbx_modified_date                    2019-01-04 
_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                        481.592 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     95P 
_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        5Q04 
_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 
95P C5   C1  C  0 1 Y N N 44.337 6.156 -21.354 -2.845 -0.853 0.489  C5   95P 1  
95P C7   C2  C  0 1 Y N N 48.982 0.748 -19.877 3.305  1.150  -0.896 C7   95P 2  
95P C9   C3  C  0 1 N N N 45.035 3.818 -21.556 -0.692 -1.794 0.171  C9   95P 3  
95P C10  C4  C  0 1 Y N N 47.923 0.723 -18.997 3.844  0.565  0.176  C10  95P 4  
95P C2   C5  C  0 1 Y N N 46.825 1.115 -20.996 2.458  -1.162 -0.415 C2   95P 5  
95P C4   C6  C  0 1 Y N N 46.671 0.926 -19.630 3.376  -0.712 0.441  C4   95P 6  
95P C14  C7  C  0 1 Y N N 43.593 8.191 -21.010 -3.941 0.514  -0.892 C14  95P 7  
95P C13  C8  C  0 1 Y N N 43.219 7.625 -19.853 -4.880 0.465  0.056  C13  95P 8  
95P N11  N1  N  0 1 N N N 44.910 5.110 -22.055 -1.799 -1.656 0.928  N11  95P 9  
95P N12  N2  N  0 1 Y N N 44.236 7.349 -21.884 -2.860 -0.199 -0.630 N12  95P 10 
95P N6   N3  N  0 1 N N N 45.608 2.883 -22.400 0.322  -2.573 0.596  N6   95P 11 
95P O15  O1  O  0 1 N N N 46.284 0.733 -23.163 1.235  -3.038 -1.649 O15  95P 12 
95P O16  O2  O  0 1 N N N 44.588 0.822 -21.409 2.564  -3.585 0.396  O16  95P 13 
95P O17  O3  O  0 1 N N N 44.679 3.503 -20.426 -0.609 -1.215 -0.895 O17  95P 14 
95P S1   S1  S  0 1 N N N 45.804 1.319 -21.973 1.682  -2.742 -0.333 S1   95P 15 
95P S3   S2  S  0 1 Y N N 48.444 1.020 -21.490 2.133  0.064  -1.633 S3   95P 16 
95P S8   S3  S  0 1 Y N N 43.634 5.972 -19.792 -4.302 -0.589 1.344  S8   95P 17 
95P BR1  BR1 BR 0 0 N N N 48.108 0.445 -17.144 5.148  1.414  1.250  BR1  95P 18 
95P BR2  BR2 BR 0 0 N N N 42.336 8.422 -18.404 -6.540 1.370  0.022  BR2  95P 19 
95P CL18 CL1 CL 0 0 N N N 50.655 0.554 -19.551 3.694  2.741  -1.471 CL18 95P 20 
95P H1   H1  H  0 1 N N N 45.721 0.933 -19.116 3.731  -1.299 1.275  H1   95P 21 
95P H2   H2  H  0 1 N N N 43.403 9.230 -21.237 -4.052 1.096  -1.794 H2   95P 22 
95P H3   H3  H  0 1 N N N 45.255 5.294 -22.975 -1.865 -2.118 1.778  H3   95P 23 
95P H4   H4  H  0 1 N N N 45.914 3.176 -23.306 0.256  -3.034 1.447  H4   95P 24 
# 
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 
95P O15 S1   DOUB N N 1  
95P N6  S1   SING N N 2  
95P N6  C9   SING N N 3  
95P N11 C9   SING N N 4  
95P N11 C5   SING N N 5  
95P S1  O16  DOUB N N 6  
95P S1  C2   SING N N 7  
95P N12 C5   DOUB Y N 8  
95P N12 C14  SING Y N 9  
95P C9  O17  DOUB N N 10 
95P S3  C2   SING Y N 11 
95P S3  C7   SING Y N 12 
95P C5  S8   SING Y N 13 
95P C14 C13  DOUB Y N 14 
95P C2  C4   DOUB Y N 15 
95P C7  CL18 SING N N 16 
95P C7  C10  DOUB Y N 17 
95P C13 S8   SING Y N 18 
95P C13 BR2  SING N N 19 
95P C4  C10  SING Y N 20 
95P C10 BR1  SING N N 21 
95P C4  H1   SING N N 22 
95P C14 H2   SING N N 23 
95P N11 H3   SING N N 24 
95P N6  H4   SING N N 25 
# 
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 
95P SMILES           ACDLabs              12.01 "c1(sc(cn1)Br)NC(=O)NS(c2cc(c(Cl)s2)Br)(=O)=O"                                                            
95P InChI            InChI                1.03  "InChI=1S/C8H4Br2ClN3O3S3/c9-3-1-5(19-6(3)11)20(16,17)14-7(15)13-8-12-2-4(10)18-8/h1-2H,(H2,12,13,14,15)" 
95P InChIKey         InChI                1.03  KCDHTUJNBLJXDX-UHFFFAOYSA-N                                                                               
95P SMILES_CANONICAL CACTVS               3.385 "Clc1sc(cc1Br)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2"                                                              
95P SMILES           CACTVS               3.385 "Clc1sc(cc1Br)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2"                                                              
95P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c(sc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl)Br"                                                              
95P SMILES           "OpenEye OEToolkits" 2.0.6 "c1c(c(sc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl)Br"                                                              
# 
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 
95P "SYSTEMATIC NAME" ACDLabs              12.01 "4-bromo-N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-chlorothiophene-2-sulfonamide"      
95P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-bromanyl-5-chloranyl-thiophen-2-yl)sulfonyl-3-(5-bromanyl-1,3-thiazol-2-yl)urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
95P "Create component" 2017-04-03 RCSB 
95P "Initial release"  2019-01-09 RCSB 
# 
