data_NKX
# 
_chem_comp.id                                    NKX 
_chem_comp.name                                  "(2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N4 O12 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-10-04 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        532.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NKX 
_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        3K2F 
_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 
NKX CAA  CAA  C 0  1 N N N -3.236 6.789  14.194 4.132  -3.274 0.732  CAA  NKX 1  
NKX OAB  OAB  O 0  1 N N N -7.017 5.959  12.924 3.345  -1.747 -2.845 OAB  NKX 2  
NKX OAC  OAC  O 0  1 N N N -5.288 1.035  18.101 2.963  4.350  -0.473 OAC  NKX 3  
NKX CAD  CAD  C 0  1 N N S -4.297 6.470  13.143 3.320  -3.146 -0.558 CAD  NKX 4  
NKX SAE  SAE  S 0  1 N N N -5.884 5.975  13.900 3.980  -1.785 -1.574 SAE  NKX 5  
NKX CAF  CAF  C 0  1 Y N N -5.596 4.361  14.519 3.369  -0.355 -0.724 CAF  NKX 6  
NKX SAG  SAG  S 0  1 Y N N -6.461 3.558  15.696 3.868  1.301  -1.029 SAG  NKX 7  
NKX CAH  CAH  C 0  1 Y N N -5.553 2.209  15.693 2.769  1.893  0.207  CAH  NKX 8  
NKX SAI  SAI  S 0  1 N N N -5.931 0.871  16.756 2.555  3.585  0.652  SAI  NKX 9  
NKX NAJ  NAJ  N 0  1 N N N -5.432 -0.387 16.089 3.638  3.915  1.860  NAJ  NKX 10 
NKX OAK  OAK  O 0  1 N N N -6.225 6.912  15.027 5.393  -1.701 -1.451 OAK  NKX 11 
NKX OAL  OAL  O 0  1 N N N -7.507 0.835  16.929 1.262  3.686  1.233  OAL  NKX 12 
NKX CAM  CAM  C 0  1 N N N -3.846 5.311  12.252 1.862  -2.798 -0.226 CAM  NKX 13 
NKX CAN  CAN  C 0  1 N N S -3.504 3.979  13.006 1.808  -1.666 0.787  CAN  NKX 14 
NKX CAO  CAO  C 0  1 Y N N -4.545 3.516  14.099 2.446  -0.394 0.256  CAO  NKX 15 
NKX CAP  CAP  C 0  1 Y N N -4.570 2.338  14.784 2.124  0.870  0.755  CAP  NKX 16 
NKX NAQ  NAQ  N 0  1 N N N -3.239 2.977  11.936 0.408  -1.392 1.121  NAQ  NKX 17 
NKX CAR  CAR  C 0  1 N N N -4.377 2.142  11.493 -0.055 -1.526 2.504  CAR  NKX 18 
NKX CAS  CAS  C 0  1 N N N -5.172 2.892  10.440 0.113  -0.190 3.230  CAS  NKX 19 
NKX OAT  OAT  O 0  1 N N N -1.043 3.534  11.706 -0.070 -0.905 -0.992 OAT  NKX 20 
NKX CAU  CAU  C 0  1 N N N -2.019 2.861  11.374 -0.454 -1.017 0.155  CAU  NKX 21 
NKX OAV  OAV  O 0  1 N N N -1.819 1.960  10.376 -1.741 -0.766 0.462  OAV  NKX 22 
NKX CAW  CAW  C 0  1 N N N -0.559 2.199  9.604  -2.613 -0.366 -0.628 CAW  NKX 23 
NKX OAX  OAX  O 0  1 N N N -0.481 4.557  6.647  -3.487 -0.895 2.354  OAX  NKX 24 
NKX CAY  CAY  C 0  1 N N S 0.184  3.572  9.430  -4.025 -0.126 -0.090 CAY  NKX 25 
NKX OAZ  OAZ  O 0  1 N N N -0.716 4.664  9.072  -4.565 -1.356 0.395  OAZ  NKX 26 
NKX NBA  NBA  N 1  1 N N N -1.296 4.632  7.825  -4.201 -1.659 1.730  NBA  NKX 27 
NKX OBB  OBB  O -1 1 N N N -2.745 4.714  7.701  -4.602 -2.683 2.253  OBB  NKX 28 
NKX CBC  CBC  C 0  1 N N N 1.400  3.491  8.466  -4.913 0.414  -1.213 CBC  NKX 29 
NKX OBD  OBD  O 0  1 N N N 2.623  3.878  9.116  -6.198 0.748  -0.684 OBD  NKX 30 
NKX NBE  NBE  N 1  1 N N N 3.618  3.968  8.193  -7.101 1.260  -1.647 NBE  NKX 31 
NKX OBF  OBF  O -1 1 N N N 3.824  5.194  7.493  -6.751 1.381  -2.807 OBF  NKX 32 
NKX OBG  OBG  O 0  1 N N N 4.463  2.845  7.917  -8.229 1.581  -1.315 OBG  NKX 33 
NKX HAA  HAA  H 0  1 N N N -2.301 7.081  13.694 4.070  -2.343 1.295  HAA  NKX 34 
NKX HAAA HAAA H 0  0 N N N -3.586 7.616  14.829 3.731  -4.090 1.334  HAAA NKX 35 
NKX HAAB HAAB H 0  0 N N N -3.057 5.899  14.816 5.174  -3.482 0.486  HAAB NKX 36 
NKX HAD  HAD  H 0  1 N N N -4.433 7.392  12.558 3.362  -4.080 -1.118 HAD  NKX 37 
NKX HNAJ HNAJ H 0  0 N N N -5.867 -0.485 15.194 3.678  4.804  2.246  HNAJ NKX 38 
NKX HNAA HNAA H 0  0 N N N -4.440 -0.332 15.973 4.232  3.219  2.182  HNAA NKX 39 
NKX HAM  HAM  H 0  1 N N N -4.664 5.094  11.550 1.347  -2.493 -1.137 HAM  NKX 40 
NKX HAMA HAMA H 0  0 N N N -2.939 5.634  11.721 1.367  -3.677 0.189  HAMA NKX 41 
NKX HAN  HAN  H 0  1 N N N -2.621 4.126  13.646 2.332  -1.974 1.691  HAN  NKX 42 
NKX HAP  HAP  H 0  1 N N N -3.846 1.557  14.608 1.394  1.007  1.539  HAP  NKX 43 
NKX HAR  HAR  H 0  1 N N N -3.998 1.201  11.066 -1.106 -1.813 2.510  HAR  NKX 44 
NKX HARA HARA H 0  0 N N N -5.026 1.919  12.353 0.533  -2.291 3.012  HARA NKX 45 
NKX HAS  HAS  H 0  1 N N N -6.019 2.273  10.109 1.164  0.097  3.225  HAS  NKX 46 
NKX HASA HASA H 0  0 N N N -5.550 3.832  10.867 -0.475 0.575  2.723  HASA NKX 47 
NKX HASB HASB H 0  0 N N N -4.523 3.115  9.580  -0.232 -0.290 4.260  HASB NKX 48 
NKX HAW  HAW  H 0  1 N N N 0.183  1.552  10.094 -2.234 0.552  -1.078 HAW  NKX 49 
NKX HAWA HAWA H 0  0 N N N -0.812 1.898  8.577  -2.640 -1.155 -1.380 HAWA NKX 50 
NKX HAY  HAY  H 0  1 N N N 0.589  3.807  10.425 -3.985 0.599  0.723  HAY  NKX 51 
NKX HBC  HBC  H 0  1 N N N 1.501  2.454  8.112  -4.454 1.305  -1.642 HBC  NKX 52 
NKX HBCA HBCA H 0  0 N N N 1.223  4.167  7.617  -5.024 -0.346 -1.985 HBCA NKX 53 
# 
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 
NKX CAA CAD  SING N N 1  
NKX OAB SAE  DOUB N N 2  
NKX OAC SAI  DOUB N N 3  
NKX CAD SAE  SING N N 4  
NKX CAD CAM  SING N N 5  
NKX SAE CAF  SING N N 6  
NKX SAE OAK  DOUB N N 7  
NKX CAF SAG  SING Y N 8  
NKX CAF CAO  DOUB Y N 9  
NKX SAG CAH  SING Y N 10 
NKX CAH SAI  SING N N 11 
NKX CAH CAP  DOUB Y N 12 
NKX SAI NAJ  SING N N 13 
NKX SAI OAL  DOUB N N 14 
NKX CAM CAN  SING N N 15 
NKX CAN CAO  SING N N 16 
NKX CAN NAQ  SING N N 17 
NKX CAO CAP  SING Y N 18 
NKX NAQ CAR  SING N N 19 
NKX NAQ CAU  SING N N 20 
NKX CAR CAS  SING N N 21 
NKX OAT CAU  DOUB N N 22 
NKX CAU OAV  SING N N 23 
NKX OAV CAW  SING N N 24 
NKX CAW CAY  SING N N 25 
NKX OAX NBA  DOUB N N 26 
NKX CAY OAZ  SING N N 27 
NKX CAY CBC  SING N N 28 
NKX OAZ NBA  SING N N 29 
NKX NBA OBB  SING N N 30 
NKX CBC OBD  SING N N 31 
NKX OBD NBE  SING N N 32 
NKX NBE OBF  SING N N 33 
NKX NBE OBG  DOUB N N 34 
NKX CAA HAA  SING N N 35 
NKX CAA HAAA SING N N 36 
NKX CAA HAAB SING N N 37 
NKX CAD HAD  SING N N 38 
NKX NAJ HNAJ SING N N 39 
NKX NAJ HNAA SING N N 40 
NKX CAM HAM  SING N N 41 
NKX CAM HAMA SING N N 42 
NKX CAN HAN  SING N N 43 
NKX CAP HAP  SING N N 44 
NKX CAR HAR  SING N N 45 
NKX CAR HARA SING N N 46 
NKX CAS HAS  SING N N 47 
NKX CAS HASA SING N N 48 
NKX CAS HASB SING N N 49 
NKX CAW HAW  SING N N 50 
NKX CAW HAWA SING N N 51 
NKX CAY HAY  SING N N 52 
NKX CBC HBC  SING N N 53 
NKX CBC HBCA SING N N 54 
# 
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 
NKX SMILES           ACDLabs              11.02 "[O-][N+](=O)OCC(O[N+]([O-])=O)COC(=O)N(C2c1cc(sc1S(=O)(=O)C(C2)C)S(=O)(=O)N)CC"                                                                                                    
NKX SMILES_CANONICAL CACTVS               3.352 "CCN([C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O)C(=O)OC[C@@H](CO[N+]([O-])=O)O[N+]([O-])=O"                                                                                   
NKX SMILES           CACTVS               3.352 "CCN([CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O)C(=O)OC[CH](CO[N+]([O-])=O)O[N+]([O-])=O"                                                                                       
NKX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN([C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C)C(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]"                                                                                      
NKX SMILES           "OpenEye OEToolkits" 1.7.0 "CCN(C1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]"                                                                                                    
NKX InChI            InChI                1.03  "InChI=1S/C14H20N4O12S3/c1-3-16(14(19)28-6-9(30-18(22)23)7-29-17(20)21)11-4-8(2)32(24,25)13-10(11)5-12(31-13)33(15,26)27/h5,8-9,11H,3-4,6-7H2,1-2H3,(H2,15,26,27)/t8-,9-,11-/m0/s1" 
NKX InChIKey         InChI                1.03  RFISBOUXKIOATP-QXEWZRGKSA-N                                                                                                                                                         
# 
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 
NKX "SYSTEMATIC NAME" ACDLabs              11.02 "(2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate"   
NKX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S)-2,3-dinitrooxypropyl] N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NKX "Create component"     2009-10-04 PDBJ 
NKX "Modify aromatic_flag" 2011-06-04 RCSB 
NKX "Modify descriptor"    2011-06-04 RCSB 
# 
