data_BNK
# 
_chem_comp.id                                    BNK 
_chem_comp.name                                  "2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 Cl N2 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-07-14 
_chem_comp.pdbx_modified_date                    2015-06-26 
_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                        358.864 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BNK 
_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        4QR4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
BNK CAK CAK C  0 1 N N N 8.943  -11.794 -4.453 3.710  -2.604 -0.079 CAK BNK 1  
BNK CAI CAI C  0 1 N N N 9.419  -12.891 -3.529 4.544  -2.981 1.163  CAI BNK 2  
BNK CAJ CAJ C  0 1 N N N 9.443  -12.297 -2.180 4.523  -1.703 2.037  CAJ BNK 3  
BNK CAL CAL C  0 1 N N N 8.485  -11.193 -2.197 3.081  -1.174 1.836  CAL BNK 4  
BNK CAU CAU C  0 1 N N N 8.471  -10.664 -3.573 2.780  -1.455 0.349  CAU BNK 5  
BNK NAM NAM N  0 1 N N N 9.360  -9.574  -3.644 3.056  -0.261 -0.454 NAM BNK 6  
BNK SAV SAV S  0 1 N N N 8.686  -8.084  -3.591 1.901  0.330  -1.483 SAV BNK 7  
BNK OAB OAB O  0 1 N N N 7.521  -7.999  -4.478 2.442  1.513  -2.056 OAB BNK 8  
BNK OAC OAC O  0 1 N N N 9.741  -7.132  -3.956 1.451  -0.773 -2.257 OAC BNK 9  
BNK CAS CAS C  0 1 Y N N 8.210  -7.703  -1.923 0.533  0.837  -0.495 CAS BNK 10 
BNK CAH CAH C  0 1 Y N N 9.095  -6.949  -1.159 -0.684 0.199  -0.626 CAH BNK 11 
BNK CAP CAP C  0 1 Y N N 7.007  -8.112  -1.331 0.681  1.870  0.413  CAP BNK 12 
BNK CL  CL  CL 0 0 N N N 5.818  -9.051  -2.176 2.217  2.664  0.576  CL  BNK 13 
BNK CAE CAE C  0 1 Y N N 6.727  -7.759  -0.013 -0.390 2.274  1.192  CAE BNK 14 
BNK CAF CAF C  0 1 Y N N 7.616  -7.006  0.738  -1.612 1.648  1.067  CAF BNK 15 
BNK CAQ CAQ C  0 1 Y N N 8.813  -6.613  0.161  -1.767 0.601  0.157  CAQ BNK 16 
BNK CAR CAR C  0 1 N N N 9.805  -5.776  0.896  -3.074 -0.079 0.022  CAR BNK 17 
BNK CAG CAG C  0 1 N N N 9.516  -4.933  1.991  -3.247 -1.085 -0.845 CAG BNK 18 
BNK SAO SAO S  0 1 N N N 10.971 -4.173  2.409  -4.940 -1.578 -0.660 SAO BNK 19 
BNK CAT CAT C  0 1 N N N 11.903 -4.883  1.192  -5.300 -0.374 0.591  CAT BNK 20 
BNK OAA OAA O  0 1 N N N 13.230 -4.699  0.960  -6.362 -0.194 1.160  OAA BNK 21 
BNK NAN NAN N  0 1 N N N 11.117 -5.715  0.490  -4.149 0.294  0.781  NAN BNK 22 
BNK H1  H1  H  0 1 N N N 8.116  -12.158 -5.080 4.367  -2.273 -0.883 H1  BNK 23 
BNK H2  H2  H  0 1 N N N 9.768  -11.455 -5.096 3.120  -3.460 -0.406 H2  BNK 24 
BNK H3  H3  H  0 1 N N N 8.726  -13.745 -3.559 4.083  -3.814 1.694  H3  BNK 25 
BNK H4  H4  H  0 1 N N N 10.426 -13.225 -3.818 5.565  -3.230 0.875  H4  BNK 26 
BNK H5  H5  H  0 1 N N N 9.148  -13.045 -1.430 4.702  -1.948 3.084  H5  BNK 27 
BNK H6  H6  H  0 1 N N N 10.451 -11.922 -1.947 5.256  -0.979 1.681  H6  BNK 28 
BNK H7  H7  H  0 1 N N N 8.798  -10.408 -1.493 2.384  -1.715 2.475  H7  BNK 29 
BNK H8  H8  H  0 1 N N N 7.484  -11.556 -1.920 3.035  -0.105 2.041  H8  BNK 30 
BNK H9  H9  H  0 1 N N N 7.451  -10.368 -3.859 1.738  -1.754 0.229  H9  BNK 31 
BNK H10 H10 H  0 1 N N N 9.866  -9.649  -4.503 3.915  0.184  -0.382 H10 BNK 32 
BNK H11 H11 H  0 1 N N N 10.023 -6.617  -1.601 -0.798 -0.610 -1.332 H11 BNK 33 
BNK H12 H12 H  0 1 N N N 5.797  -8.079  0.433  -0.268 3.081  1.900  H12 BNK 34 
BNK H13 H13 H  0 1 N N N 7.380  -6.730  1.755  -2.447 1.964  1.675  H13 BNK 35 
BNK H14 H14 H  0 1 N N N 8.556  -4.799  2.468  -2.512 -1.507 -1.514 H14 BNK 36 
BNK H15 H15 H  0 1 N N N 11.463 -6.255  -0.277 -4.084 1.013  1.428  H15 BNK 37 
# 
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 
BNK OAB SAV DOUB N N 1  
BNK CAK CAU SING N N 2  
BNK CAK CAI SING N N 3  
BNK OAC SAV DOUB N N 4  
BNK NAM SAV SING N N 5  
BNK NAM CAU SING N N 6  
BNK SAV CAS SING N N 7  
BNK CAU CAL SING N N 8  
BNK CAI CAJ SING N N 9  
BNK CAL CAJ SING N N 10 
BNK CL  CAP SING N N 11 
BNK CAS CAP DOUB Y N 12 
BNK CAS CAH SING Y N 13 
BNK CAP CAE SING Y N 14 
BNK CAH CAQ DOUB Y N 15 
BNK CAE CAF DOUB Y N 16 
BNK CAQ CAF SING Y N 17 
BNK CAQ CAR SING N N 18 
BNK NAN CAR SING N N 19 
BNK NAN CAT SING N N 20 
BNK CAR CAG DOUB N N 21 
BNK OAA CAT DOUB N N 22 
BNK CAT SAO SING N N 23 
BNK CAG SAO SING N N 24 
BNK CAK H1  SING N N 25 
BNK CAK H2  SING N N 26 
BNK CAI H3  SING N N 27 
BNK CAI H4  SING N N 28 
BNK CAJ H5  SING N N 29 
BNK CAJ H6  SING N N 30 
BNK CAL H7  SING N N 31 
BNK CAL H8  SING N N 32 
BNK CAU H9  SING N N 33 
BNK NAM H10 SING N N 34 
BNK CAH H11 SING N N 35 
BNK CAE H12 SING N N 36 
BNK CAF H13 SING N N 37 
BNK CAG H14 SING N N 38 
BNK NAN H15 SING N N 39 
# 
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 
BNK SMILES           ACDLabs              12.01 "O=C3SC=C(c1cc(c(Cl)cc1)S(=O)(=O)NC2CCCC2)N3"                                                                            
BNK InChI            InChI                1.03  "InChI=1S/C14H15ClN2O3S2/c15-11-6-5-9(12-8-21-14(18)16-12)7-13(11)22(19,20)17-10-3-1-2-4-10/h5-8,10,17H,1-4H2,(H,16,18)" 
BNK InChIKey         InChI                1.03  PBWTZCXFWIEPCV-UHFFFAOYSA-N                                                                                              
BNK SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(cc1[S](=O)(=O)NC2CCCC2)C3=CSC(=O)N3"                                                                            
BNK SMILES           CACTVS               3.385 "Clc1ccc(cc1[S](=O)(=O)NC2CCCC2)C3=CSC(=O)N3"                                                                            
BNK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C2=CSC(=O)N2)S(=O)(=O)NC3CCCC3)Cl"                                                                            
BNK SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C2=CSC(=O)N2)S(=O)(=O)NC3CCCC3)Cl"                                                                            
# 
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 
BNK "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide"     
BNK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-chloranyl-N-cyclopentyl-5-(2-oxidanylidene-3H-1,3-thiazol-4-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 
BNK "Create component" 2014-07-14 PDBJ 
BNK "Initial release"  2015-07-01 RCSB 
# 
