data_1KU
# 
_chem_comp.id                                    1KU 
_chem_comp.name                                  "(1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H29 N3 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-12 
_chem_comp.pdbx_modified_date                    2013-08-23 
_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                        531.644 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1KU 
_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        4JFJ 
_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 
1KU C    C    C 0 1 N N N 9.760  40.078 17.940 -0.665 1.517  -1.578 C    1KU 1  
1KU N    N    N 0 1 N N N 12.196 40.352 18.135 -1.738 2.132  0.516  N    1KU 2  
1KU O    O    O 0 1 N N N 8.678  40.393 17.466 -0.630 1.712  -2.775 O    1KU 3  
1KU CA   CA   C 0 1 N N S 11.002 40.708 17.316 -1.076 2.655  -0.688 CA   1KU 4  
1KU CB   CB   C 0 1 N N N 11.104 40.270 15.860 0.169  3.441  -0.273 CB   1KU 5  
1KU CAA  CAA  C 0 1 N N N 5.349  44.820 20.345 5.154  -1.903 3.056  CAA  1KU 6  
1KU OAB  OAB  O 0 1 N N N 4.327  43.962 19.842 6.064  -1.431 2.060  OAB  1KU 7  
1KU CAC  CAC  C 0 1 Y N N 4.751  42.679 19.708 5.533  -1.055 0.866  CAC  1KU 8  
1KU CAD  CAD  C 0 1 Y N N 5.943  42.260 20.285 4.166  -1.139 0.658  CAD  1KU 9  
1KU CAE  CAE  C 0 1 Y N N 3.969  41.784 18.993 6.361  -0.580 -0.146 CAE  1KU 10 
1KU OAF  OAF  O 0 1 N N N 2.801  42.225 18.435 7.703  -0.491 0.058  OAF  1KU 11 
1KU CAG  CAG  C 0 1 N N N 1.760  41.257 18.546 8.493  0.005  -1.025 CAG  1KU 12 
1KU CAH  CAH  C 0 1 Y N N 4.399  40.466 18.860 5.818  -0.197 -1.361 CAH  1KU 13 
1KU CAI  CAI  C 0 1 Y N N 5.599  40.045 19.434 4.454  -0.287 -1.569 CAI  1KU 14 
1KU CAJ  CAJ  C 0 1 Y N N 6.380  40.946 20.152 3.626  -0.755 -0.560 CAJ  1KU 15 
1KU OAK  OAK  O 0 1 N N N 7.570  40.596 20.738 2.285  -0.843 -0.767 OAK  1KU 16 
1KU CAL  CAL  C 0 1 N N N 7.922  39.202 20.764 1.798  -0.436 -2.048 CAL  1KU 17 
1KU CAM  CAM  C 0 1 N N N 8.393  38.683 19.404 0.278  -0.605 -2.092 CAM  1KU 18 
1KU NAN  NAN  N 0 1 N N N 9.703  39.224 18.970 -0.343 0.311  -1.133 NAN  1KU 19 
1KU CAQ  CAQ  C 0 1 N N N 10.918 38.749 19.659 -0.547 -0.192 0.218  CAQ  1KU 20 
1KU CAR  CAR  C 0 1 N N N 11.835 37.997 18.689 0.122  0.717  1.254  CAR  1KU 21 
1KU CAS  CAS  C 0 1 N N R 12.736 38.976 17.927 -0.879 1.803  1.664  CAS  1KU 22 
1KU CAT  CAT  C 0 1 N N N 12.778 38.546 16.463 -0.162 3.044  2.174  CAT  1KU 23 
1KU CAU  CAU  C 0 1 N N N 11.428 38.789 15.806 -0.049 4.092  1.089  CAU  1KU 24 
1KU SAY  SAY  S 0 1 N N N 13.374 41.550 18.223 -3.381 1.927  0.571  SAY  1KU 25 
1KU OAZ  OAZ  O 0 1 N N N 12.770 42.846 17.825 -3.743 1.959  1.945  OAZ  1KU 26 
1KU OBA  OBA  O 0 1 N N N 14.580 41.190 17.414 -3.928 2.811  -0.398 OBA  1KU 27 
1KU CBB  CBB  C 0 1 Y N N 13.803 41.576 19.916 -3.723 0.294  0.004  CBB  1KU 28 
1KU CBC  CBC  C 0 1 Y N N 14.920 40.884 20.332 -3.768 -0.749 0.900  CBC  1KU 29 
1KU CBD  CBD  C 0 1 Y N N 15.303 40.860 21.670 -4.038 -2.040 0.452  CBD  1KU 30 
1KU SBE  SBE  S 0 1 Y N N 16.590 40.132 22.483 -4.169 -3.575 1.306  SBE  1KU 31 
1KU CBF  CBF  C 0 1 Y N N 16.169 40.697 24.019 -4.502 -4.389 -0.157 CBF  1KU 32 
1KU NBG  NBG  N 0 1 Y N N 15.053 41.431 23.881 -4.509 -3.583 -1.151 NBG  1KU 33 
1KU CBH  CBH  C 0 1 Y N N 14.553 41.546 22.631 -4.265 -2.282 -0.908 CBH  1KU 34 
1KU CBI  CBI  C 0 1 Y N N 13.422 42.243 22.205 -4.212 -1.193 -1.802 CBI  1KU 35 
1KU CBJ  CBJ  C 0 1 Y N N 13.049 42.251 20.863 -3.952 0.063  -1.345 CBJ  1KU 36 
1KU HA   HA   H 0 1 N N N 10.877 41.801 17.336 -1.762 3.309  -1.227 HA   1KU 37 
1KU HB   HB   H 0 1 N N N 10.146 40.456 15.352 1.022  2.765  -0.218 HB   1KU 38 
1KU HBA  HBA  H 0 1 N N N 11.901 40.839 15.360 0.370  4.216  -1.013 HBA  1KU 39 
1KU HAA  HAA  H 0 1 N N N 4.957  45.844 20.435 5.707  -2.169 3.957  HAA  1KU 40 
1KU HAAA HAAA H 0 0 N N N 5.673  44.463 21.334 4.433  -1.120 3.289  HAAA 1KU 41 
1KU HAAB HAAB H 0 0 N N N 6.205  44.814 19.654 4.628  -2.781 2.680  HAAB 1KU 42 
1KU HAD  HAD  H 0 1 N N N 6.539  42.965 20.845 3.521  -1.504 1.444  HAD  1KU 43 
1KU HAG  HAG  H 0 1 N N N 0.842  41.651 18.086 9.542  0.024  -0.731 HAG  1KU 44 
1KU HAGA HAGA H 0 0 N N N 2.061  40.334 18.030 8.370  -0.644 -1.891 HAGA 1KU 45 
1KU HAGB HAGB H 0 0 N N N 1.574  41.039 19.608 8.168  1.014  -1.278 HAGB 1KU 46 
1KU HAH  HAH  H 0 1 N N N 3.796  39.761 18.306 6.460  0.172  -2.147 HAH  1KU 47 
1KU HAI  HAI  H 0 1 N N N 5.922  39.021 19.321 4.032  0.012  -2.518 HAI  1KU 48 
1KU HAL  HAL  H 0 1 N N N 8.732  39.058 21.495 2.053  0.610  -2.217 HAL  1KU 49 
1KU HALA HALA H 0 0 N N N 7.040  38.623 21.075 2.255  -1.052 -2.822 HALA 1KU 50 
1KU HAM  HAM  H 0 1 N N N 8.474  37.587 19.461 -0.083 -0.380 -3.096 HAM  1KU 51 
1KU HAMA HAMA H 0 0 N N N 7.640  38.956 18.650 0.019  -1.632 -1.835 HAMA 1KU 52 
1KU HAQ  HAQ  H 0 1 N N N 11.460 39.613 20.071 -1.617 -0.241 0.423  HAQ  1KU 53 
1KU HAQA HAQA H 0 0 N N N 10.628 38.074 20.478 -0.123 -1.193 0.294  HAQA 1KU 54 
1KU HAR  HAR  H 0 1 N N N 12.463 37.295 19.257 0.406  0.131  2.128  HAR  1KU 55 
1KU HARA HARA H 0 0 N N N 11.219 37.438 17.969 1.008  1.180  0.819  HARA 1KU 56 
1KU HAS  HAS  H 0 1 N N N 13.753 38.918 18.343 -1.502 1.414  2.470  HAS  1KU 57 
1KU HAT  HAT  H 0 1 N N N 13.549 39.127 15.935 -0.719 3.459  3.015  HAT  1KU 58 
1KU HATA HATA H 0 0 N N N 13.023 37.475 16.406 0.838  2.767  2.509  HATA 1KU 59 
1KU HAU  HAU  H 0 1 N N N 10.651 38.223 16.342 0.797  4.742  1.314  HAU  1KU 60 
1KU HAUA HAUA H 0 0 N N N 11.465 38.459 14.757 -0.961 4.688  1.059  HAUA 1KU 61 
1KU HBC  HBC  H 0 1 N N N 15.511 40.349 19.604 -3.593 -0.568 1.951  HBC  1KU 62 
1KU HBF  HBF  H 0 1 N N N 16.699 40.504 24.940 -4.684 -5.450 -0.233 HBF  1KU 63 
1KU HBI  HBI  H 0 1 N N N 12.827 42.784 22.926 -4.384 -1.356 -2.856 HBI  1KU 64 
1KU HBJ  HBJ  H 0 1 N N N 12.164 42.788 20.557 -3.919 0.888  -2.041 HBJ  1KU 65 
# 
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 
1KU CA  C    SING N N 1  
1KU O   C    DOUB N N 2  
1KU C   NAN  SING N N 3  
1KU CA  N    SING N N 4  
1KU CAS N    SING N N 5  
1KU N   SAY  SING N N 6  
1KU CB  CA   SING N N 7  
1KU CA  HA   SING N N 8  
1KU CAU CB   SING N N 9  
1KU CB  HB   SING N N 10 
1KU CB  HBA  SING N N 11 
1KU OAB CAA  SING N N 12 
1KU CAA HAA  SING N N 13 
1KU CAA HAAA SING N N 14 
1KU CAA HAAB SING N N 15 
1KU CAC OAB  SING N N 16 
1KU CAE CAC  DOUB Y N 17 
1KU CAC CAD  SING Y N 18 
1KU CAJ CAD  DOUB Y N 19 
1KU CAD HAD  SING N N 20 
1KU OAF CAE  SING N N 21 
1KU CAH CAE  SING Y N 22 
1KU OAF CAG  SING N N 23 
1KU CAG HAG  SING N N 24 
1KU CAG HAGA SING N N 25 
1KU CAG HAGB SING N N 26 
1KU CAH CAI  DOUB Y N 27 
1KU CAH HAH  SING N N 28 
1KU CAI CAJ  SING Y N 29 
1KU CAI HAI  SING N N 30 
1KU CAJ OAK  SING N N 31 
1KU OAK CAL  SING N N 32 
1KU CAM CAL  SING N N 33 
1KU CAL HAL  SING N N 34 
1KU CAL HALA SING N N 35 
1KU NAN CAM  SING N N 36 
1KU CAM HAM  SING N N 37 
1KU CAM HAMA SING N N 38 
1KU NAN CAQ  SING N N 39 
1KU CAR CAQ  SING N N 40 
1KU CAQ HAQ  SING N N 41 
1KU CAQ HAQA SING N N 42 
1KU CAS CAR  SING N N 43 
1KU CAR HAR  SING N N 44 
1KU CAR HARA SING N N 45 
1KU CAT CAS  SING N N 46 
1KU CAS HAS  SING N N 47 
1KU CAU CAT  SING N N 48 
1KU CAT HAT  SING N N 49 
1KU CAT HATA SING N N 50 
1KU CAU HAU  SING N N 51 
1KU CAU HAUA SING N N 52 
1KU OBA SAY  DOUB N N 53 
1KU OAZ SAY  DOUB N N 54 
1KU SAY CBB  SING N N 55 
1KU CBB CBC  DOUB Y N 56 
1KU CBB CBJ  SING Y N 57 
1KU CBC CBD  SING Y N 58 
1KU CBC HBC  SING N N 59 
1KU CBD SBE  SING Y N 60 
1KU CBD CBH  DOUB Y N 61 
1KU SBE CBF  SING Y N 62 
1KU NBG CBF  DOUB Y N 63 
1KU CBF HBF  SING N N 64 
1KU CBH NBG  SING Y N 65 
1KU CBI CBH  SING Y N 66 
1KU CBJ CBI  DOUB Y N 67 
1KU CBI HBI  SING N N 68 
1KU CBJ HBJ  SING N N 69 
# 
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 
1KU SMILES           ACDLabs              12.01 "O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C2CCC3)S(=O)(=O)c4ccc5ncsc5c4"                                                                                                                            
1KU InChI            InChI                1.03  "InChI=1S/C25H29N3O6S2/c1-32-22-9-6-18(14-23(22)33-2)34-13-12-27-11-10-17-4-3-5-21(25(27)29)28(17)36(30,31)19-7-8-20-24(15-19)35-16-26-20/h6-9,14-17,21H,3-5,10-13H2,1-2H3/t17-,21+/m1/s1" 
1KU InChIKey         InChI                1.03  TYHBYWWSKXMBHC-UTKZUKDTSA-N                                                                                                                                                                
1KU SMILES_CANONICAL CACTVS               3.370 "COc1ccc(OCCN2CC[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5ncsc5c4)C2=O)cc1OC"                                                                                                                      
1KU SMILES           CACTVS               3.370 "COc1ccc(OCCN2CC[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5ncsc5c4)C2=O)cc1OC"                                                                                                                        
1KU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)OCCN2CC[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)c4ccc5c(c4)scn5"                                                                                                                 
1KU SMILES           "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)scn5"                                                                                                                              
# 
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 
1KU "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one"     
1KU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,6S,10R)-10-(1,3-benzothiazol-6-ylsulfonyl)-4-[2-(3,4-dimethoxyphenoxy)ethyl]-4,10-diazabicyclo[4.3.1]decan-5-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1KU "Create component" 2013-03-12 RCSB 
1KU "Initial release"  2013-08-28 RCSB 
# 
