data_HKX
# 
_chem_comp.id                                    HKX 
_chem_comp.name                                  "N-[6-amino-1-(3-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-N-methylbenzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 Br N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-01-28 
_chem_comp.pdbx_modified_date                    2017-02-17 
_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                        465.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HKX 
_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        5FUH 
_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 
HKX OAA  OAA  O  0 1 N N N 22.356 20.122 58.566 -3.249 1.516  0.572  OAA  HKX 1  
HKX CAB  CAB  C  0 1 N N N 23.201 20.506 61.516 -1.649 -0.580 -2.697 CAB  HKX 2  
HKX OAC  OAC  O  0 1 N N N 25.931 21.613 61.176 -4.403 0.799  -0.622 OAC  HKX 3  
HKX NAD  NAD  N  0 1 N N N 20.613 21.581 58.195 -1.378 2.672  0.919  NAD  HKX 4  
HKX CAE  CAE  C  0 1 N N N 21.778 21.169 58.863 -2.091 1.740  0.258  CAE  HKX 5  
HKX CAF  CAF  C  0 1 N N N 22.277 21.987 59.860 -1.493 1.026  -0.796 CAF  HKX 6  
HKX NAG  NAG  N  0 1 N N N 23.386 21.557 60.506 -2.225 0.044  -1.504 NAG  HKX 7  
HKX SAH  SAH  S  0 1 N N N 24.952 22.073 60.095 -3.732 -0.401 -0.983 SAH  HKX 8  
HKX CAI  CAI  C  0 1 Y N N 25.559 21.326 58.558 -3.520 -1.319 0.506  CAI  HKX 9  
HKX CAJ  CAJ  C  0 1 Y N N 26.915 21.438 58.280 -3.515 -0.668 1.725  CAJ  HKX 10 
HKX CAK  CAK  C  0 1 Y N N 27.459 20.902 57.121 -3.349 -1.388 2.893  CAK  HKX 11 
HKX OAL  OAL  O  0 1 N N N 18.959 23.132 57.966 0.524  3.771  1.192  OAL  HKX 12 
HKX CAM  CAM  C  0 1 N N N 19.981 22.776 58.556 -0.101 2.926  0.581  CAM  HKX 13 
HKX NAN  NAN  N  0 1 N N N 20.483 23.543 59.536 0.496  2.258  -0.424 NAN  HKX 14 
HKX CAO  CAO  C  0 1 N N N 21.603 23.166 60.202 -0.193 1.297  -1.128 CAO  HKX 15 
HKX OAP  OAP  O  0 1 N N N 25.016 23.592 59.974 -4.238 -1.313 -1.948 OAP  HKX 16 
HKX CAQ  CAQ  C  0 1 Y N N 24.739 20.649 57.663 -3.363 -2.692 0.455  CAQ  HKX 17 
HKX CAR  CAR  C  0 1 Y N N 25.289 20.108 56.503 -3.196 -3.412 1.623  CAR  HKX 18 
HKX CAS  CAS  C  0 1 Y N N 26.643 20.229 56.228 -3.187 -2.760 2.842  CAS  HKX 19 
HKX CAT  CAT  C  0 1 N N N 19.763 24.802 59.871 1.888  2.556  -0.770 CAT  HKX 20 
HKX NAU  NAU  N  0 1 N N N 22.119 23.902 61.184 0.418  0.615  -2.155 NAU  HKX 21 
HKX CAV  CAV  C  0 1 Y N N 19.971 26.055 57.802 3.188  0.439  -0.470 CAV  HKX 22 
HKX CAW  CAW  C  0 1 Y N N 20.268 25.889 59.154 2.806  1.669  0.031  CAW  HKX 23 
HKX CAX  CAX  C  0 1 Y N N 21.073 26.825 59.797 3.267  2.087  1.265  CAX  HKX 24 
HKX CAY  CAY  C  0 1 Y N N 20.487 27.150 57.114 4.030  -0.376 0.266  CAY  HKX 25 
HKX CAZ  CAZ  C  0 1 Y N N 21.289 28.076 57.764 4.491  0.042  1.501  CAZ  HKX 26 
HKX CBA  CBA  C  0 1 Y N N 21.588 27.915 59.109 4.109  1.273  2.000  CBA  HKX 27 
HKX BR1  BR1  BR 0 0 N N N 20.114 27.405 55.301 4.552  -2.060 -0.418 BR1  HKX 28 
HKX HAB  HAB  H  0 1 N N N 24.173 20.250 61.962 -1.180 -1.525 -2.423 HAB  HKX 29 
HKX HABA HABA H  0 0 N N N 22.521 20.868 62.302 -2.437 -0.763 -3.428 HABA HKX 30 
HKX HABB HABB H  0 0 N N N 22.769 19.613 61.041 -0.900 0.085  -3.129 HABB HKX 31 
HKX HNAD HNAD H  0 0 N N N 20.234 21.019 57.460 -1.790 3.168  1.644  HNAD HKX 32 
HKX HAJ  HAJ  H  0 1 N N N 27.558 21.952 58.979 -3.642 0.404  1.765  HAJ  HKX 33 
HKX HAK  HAK  H  0 1 N N N 28.514 21.010 56.917 -3.344 -0.879 3.846  HAK  HKX 34 
HKX HAQ  HAQ  H  0 1 N N N 23.683 20.543 57.865 -3.371 -3.201 -0.498 HAQ  HKX 35 
HKX HAR  HAR  H  0 1 N N N 24.650 19.586 55.806 -3.074 -4.484 1.583  HAR  HKX 36 
HKX HAS  HAS  H  0 1 N N N 27.057 19.802 55.326 -3.056 -3.323 3.754  HAS  HKX 37 
HKX HAT  HAT  H  0 1 N N N 18.697 24.679 59.629 2.044  2.375  -1.834 HAT  HKX 38 
HKX HATA HATA H  0 0 N N N 19.874 25.001 60.947 2.103  3.601  -0.544 HATA HKX 39 
HKX HNAU HNAU H  0 0 N N N 21.549 24.711 61.330 0.126  -0.281 -2.384 HNAU HKX 40 
HKX HNAA HNAA H  0 0 N N N 22.151 23.361 62.024 1.141  1.031  -2.649 HNAA HKX 41 
HKX HAV  HAV  H  0 1 N N N 19.345 25.339 57.291 2.824  0.111  -1.432 HAV  HKX 42 
HKX HAX  HAX  H  0 1 N N N 21.300 26.701 60.846 2.969  3.049  1.656  HAX  HKX 43 
HKX HAZ  HAZ  H  0 1 N N N 21.681 28.924 57.222 5.149  -0.593 2.076  HAZ  HKX 44 
HKX HBA  HBA  H  0 1 N N N 22.216 28.632 59.617 4.469  1.600  2.965  HBA  HKX 45 
# 
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 
HKX OAA CAE  DOUB N N 1  
HKX CAB NAG  SING N N 2  
HKX OAC SAH  DOUB N N 3  
HKX NAD CAE  SING N N 4  
HKX NAD CAM  SING N N 5  
HKX CAE CAF  SING N N 6  
HKX CAF NAG  SING N N 7  
HKX CAF CAO  DOUB N N 8  
HKX NAG SAH  SING N N 9  
HKX SAH CAI  SING N N 10 
HKX SAH OAP  DOUB N N 11 
HKX CAI CAJ  DOUB Y N 12 
HKX CAI CAQ  SING Y N 13 
HKX CAJ CAK  SING Y N 14 
HKX CAK CAS  DOUB Y N 15 
HKX OAL CAM  DOUB N N 16 
HKX CAM NAN  SING N N 17 
HKX NAN CAO  SING N N 18 
HKX NAN CAT  SING N N 19 
HKX CAO NAU  SING N N 20 
HKX CAQ CAR  DOUB Y N 21 
HKX CAR CAS  SING Y N 22 
HKX CAT CAW  SING N N 23 
HKX CAV CAW  DOUB Y N 24 
HKX CAV CAY  SING Y N 25 
HKX CAW CAX  SING Y N 26 
HKX CAX CBA  DOUB Y N 27 
HKX CAY CAZ  DOUB Y N 28 
HKX CAY BR1  SING N N 29 
HKX CAZ CBA  SING Y N 30 
HKX CAB HAB  SING N N 31 
HKX CAB HABA SING N N 32 
HKX CAB HABB SING N N 33 
HKX NAD HNAD SING N N 34 
HKX CAJ HAJ  SING N N 35 
HKX CAK HAK  SING N N 36 
HKX CAQ HAQ  SING N N 37 
HKX CAR HAR  SING N N 38 
HKX CAS HAS  SING N N 39 
HKX CAT HAT  SING N N 40 
HKX CAT HATA SING N N 41 
HKX NAU HNAU SING N N 42 
HKX NAU HNAA SING N N 43 
HKX CAV HAV  SING N N 44 
HKX CAX HAX  SING N N 45 
HKX CAZ HAZ  SING N N 46 
HKX CBA HBA  SING N N 47 
# 
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 
HKX SMILES           ACDLabs              12.01 "O=C1NC(=O)N(C(=C1N(C)S(=O)(c2ccccc2)=O)N)Cc3cc(ccc3)Br"                                                                                      
HKX InChI            InChI                1.03  "InChI=1S/C18H17BrN4O4S/c1-22(28(26,27)14-8-3-2-4-9-14)15-16(20)23(18(25)21-17(15)24)11-12-6-5-7-13(19)10-12/h2-10H,11,20H2,1H3,(H,21,24,25)" 
HKX InChIKey         InChI                1.03  PEHHUNVSTKGHKH-UHFFFAOYSA-N                                                                                                                   
HKX SMILES_CANONICAL CACTVS               3.385 "CN(C1=C(N)N(Cc2cccc(Br)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3"                                                                                    
HKX SMILES           CACTVS               3.385 "CN(C1=C(N)N(Cc2cccc(Br)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3"                                                                                    
HKX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)Br)N)S(=O)(=O)c3ccccc3"                                                                                      
HKX SMILES           "OpenEye OEToolkits" 1.7.6 "CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)Br)N)S(=O)(=O)c3ccccc3"                                                                                      
# 
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 
HKX "SYSTEMATIC NAME" ACDLabs              12.01 "N-[6-amino-1-(3-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-N-methylbenzenesulfonamide"     
HKX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[6-azanyl-1-[(3-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-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 
HKX "Create component" 2016-01-28 EBI  
HKX "Initial release"  2017-02-22 RCSB 
# 
