data_36F
# 
_chem_comp.id                                    36F 
_chem_comp.name                                  "5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-20 
_chem_comp.pdbx_modified_date                    2012-04-20 
_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                        484.614 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     36F 
_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        3V7S 
_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 
36F CAA  CAA  C 0 1 N N N 50.990 24.115 23.686 9.290   3.905  -0.285 CAA  36F 1  
36F OAB  OAB  O 0 1 N N N 49.304 13.675 25.538 -10.315 -2.102 1.461  OAB  36F 2  
36F OAC  OAC  O 0 1 N N N 55.337 23.511 17.825 7.831   -3.079 0.382  OAC  36F 3  
36F CAD  CAD  C 0 1 Y N N 51.677 25.600 21.794 10.512  1.982  0.752  CAD  36F 4  
36F CAE  CAE  C 0 1 Y N N 52.377 25.896 20.616 10.621  0.645  1.084  CAE  36F 5  
36F CAF  CAF  C 0 1 Y N N 52.649 23.366 21.774 8.388   1.572  -0.280 CAF  36F 6  
36F CAG  CAG  C 0 1 Y N N 51.005 18.709 16.796 0.425   -1.100 0.116  CAG  36F 7  
36F CAH  CAH  C 0 1 N N N 48.857 16.120 19.607 -4.378  -0.812 -0.823 CAH  36F 8  
36F CAI  CAI  C 0 1 N N N 48.683 17.019 18.359 -2.967  -0.223 -0.759 CAI  36F 9  
36F CAJ  CAJ  C 0 1 N N N 47.586 16.078 20.454 -5.406  0.319  -0.754 CAJ  36F 10 
36F CAK  CAK  C 0 1 N N N 54.093 20.581 17.664 3.901   -0.600 -0.538 CAK  36F 11 
36F CAL  CAL  C 0 1 N N N 53.718 20.703 19.147 5.254   -0.606 0.176  CAL  36F 12 
36F CAM  CAM  C 0 1 N N N 49.560 16.645 17.141 -1.939  -1.354 -0.828 CAM  36F 13 
36F CAN  CAN  C 0 1 N N N 47.861 16.607 21.857 -6.817  -0.270 -0.818 CAN  36F 14 
36F CAO  CAO  C 0 1 N N N 52.884 20.298 16.744 2.789   -0.339 0.480  CAO  36F 15 
36F CAP  CAP  C 0 1 N N N 54.676 21.622 19.904 6.366   -0.867 -0.843 CAP  36F 16 
36F CAQ  CAQ  C 0 1 N N N 45.537 15.907 25.082 -9.552  2.234  0.842  CAQ  36F 17 
36F NAR  NAR  N 0 1 Y N N 52.067 17.022 17.574 -0.037  0.164  -1.569 NAR  36F 18 
36F NAS  NAS  N 0 1 Y N N 52.856 17.966 17.456 1.175   0.404  -1.209 NAS  36F 19 
36F NAT  NAT  N 0 1 N N N 47.062 14.023 25.522 -10.705 0.078  1.074  NAT  36F 20 
36F NAU  NAU  N 0 1 N N N 48.292 14.469 23.689 -9.289  -1.061 -0.247 NAU  36F 21 
36F OAV  OAV  O 0 1 N N N 53.972 25.020 18.869 9.444   -1.571 0.919  OAV  36F 22 
36F SAW  SAW  S 0 1 N N N 46.652 17.117 24.301 -7.797  1.688  0.893  SAW  36F 23 
36F CAX  CAX  C 0 1 N N N 48.279 14.029 24.953 -10.116 -1.096 0.806  CAX  36F 24 
36F CAY  CAY  C 0 1 Y N N 51.807 24.342 22.388 9.399   2.444  0.072  CAY  36F 25 
36F CAZ  CAZ  C 0 1 Y N N 50.866 17.444 17.167 -0.549  -0.774 -0.765 CAZ  36F 26 
36F CBA  CBA  C 0 1 N N N 54.573 23.807 18.745 8.273   -1.946 0.381  CBA  36F 27 
36F CBB  CBB  C 0 1 Y N N 53.206 24.944 20.002 9.612   -0.238 0.734  CBB  36F 28 
36F CBC  CBC  C 0 1 Y N N 53.349 23.664 20.568 8.490   0.229  0.049  CBC  36F 29 
36F CBD  CBD  C 0 1 N N S 46.711 16.204 22.756 -7.845  0.861  -0.749 CBD  36F 30 
36F NBE  NBE  N 0 1 Y N N 52.281 18.972 17.010 1.493   -0.333 -0.203 NBE  36F 31 
36F NBF  NBF  N 0 1 N N N 54.202 23.008 19.751 7.662   -0.873 -0.160 NBF  36F 32 
36F CBG  CBG  C 0 1 N N R 46.063 14.537 24.576 -10.246 1.077  0.096  CBG  36F 33 
36F CBH  CBH  C 0 1 N N S 46.901 14.764 23.287 -9.279  0.300  -0.805 CBH  36F 34 
36F HAA  HAA  H 0 1 N N N 49.997 23.717 23.430 9.734   4.073  -1.266 HAA  36F 35 
36F HAAA HAAA H 0 0 N N N 51.518 23.396 24.330 8.240   4.196  -0.307 HAAA 36F 36 
36F HAAB HAAB H 0 0 N N N 50.876 25.070 24.219 9.817   4.501  0.460  HAAB 36F 37 
36F HAD  HAD  H 0 1 N N N 51.037 26.345 22.243 11.297  2.670  1.029  HAD  36F 38 
36F HAE  HAE  H 0 1 N N N 52.277 26.875 20.172 11.491  0.289  1.614  HAE  36F 39 
36F HAF  HAF  H 0 1 N N N 52.757 22.392 22.228 7.520   1.935  -0.811 HAF  36F 40 
36F HAG  HAG  H 0 1 N N N 50.247 19.373 16.407 0.362   -1.824 0.915  HAG  36F 41 
36F HAH  HAH  H 0 1 N N N 49.101 15.099 19.280 -4.502  -1.359 -1.757 HAH  36F 42 
36F HAHA HAHA H 0 0 N N N 49.681 16.516 20.219 -4.527  -1.490 0.018  HAHA 36F 43 
36F HAI  HAI  H 0 1 N N N 47.629 16.966 18.047 -2.818  0.455  -1.600 HAI  36F 44 
36F HAIA HAIA H 0 0 N N N 48.928 18.052 18.648 -2.844  0.324  0.175  HAIA 36F 45 
36F HAJ  HAJ  H 0 1 N N N 46.813 16.699 19.978 -5.282  0.866  0.180  HAJ  36F 46 
36F HAJA HAJA H 0 0 N N N 47.231 15.039 20.522 -5.257  0.997  -1.595 HAJA 36F 47 
36F HAK  HAK  H 0 1 N N N 54.561 21.524 17.344 3.893   0.186  -1.294 HAK  36F 48 
36F HAKA HAKA H 0 0 N N N 54.815 19.758 17.554 3.737   -1.566 -1.015 HAKA 36F 49 
36F HAL  HAL  H 0 1 N N N 52.699 21.111 19.224 5.418   0.360  0.653  HAL  36F 50 
36F HALA HALA H 0 0 N N N 53.748 19.703 19.605 5.263   -1.392 0.932  HALA 36F 51 
36F HAM  HAM  H 0 1 N N N 49.791 15.570 17.175 -2.088  -2.032 0.013  HAM  36F 52 
36F HAMA HAMA H 0 0 N N N 49.012 16.873 16.215 -2.062  -1.901 -1.762 HAMA 36F 53 
36F HAN  HAN  H 0 1 N N N 48.799 16.177 22.239 -6.940  -0.817 -1.752 HAN  36F 54 
36F HANA HANA H 0 0 N N N 47.945 17.703 21.830 -6.966  -0.947 0.023  HANA 36F 55 
36F HAO  HAO  H 0 1 N N N 52.122 21.074 16.910 2.797   -1.124 1.236  HAO  36F 56 
36F HAOA HAOA H 0 0 N N N 53.219 20.332 15.697 2.953   0.627  0.958  HAOA 36F 57 
36F HAP  HAP  H 0 1 N N N 54.690 21.349 20.969 6.202   -1.833 -1.320 HAP  36F 58 
36F HAPA HAPA H 0 0 N N N 55.690 21.527 19.488 6.358   -0.082 -1.599 HAPA 36F 59 
36F HAQ  HAQ  H 0 1 N N N 45.598 15.969 26.179 -9.953  2.341  1.849  HAQ  36F 60 
36F HAQA HAQA H 0 0 N N N 44.497 16.070 24.763 -9.650  3.167  0.285  HAQA 36F 61 
36F HNAT HNAT H 0 0 N N N 46.865 13.714 26.453 -11.332 0.242  1.795  HNAT 36F 62 
36F HNAU HNAU H 0 0 N N N 49.104 14.579 23.115 -8.778  -1.813 -0.587 HNAU 36F 63 
36F HBD  HBD  H 0 1 N N N 45.740 16.319 22.252 -7.678  1.582  -1.550 HBD  36F 64 
36F HBG  HBG  H 0 1 N N N 45.239 13.829 24.401 -11.090 1.454  -0.482 HBG  36F 65 
36F HBH  HBH  H 0 1 N N N 46.573 14.051 22.517 -9.641  0.289  -1.833 HBH  36F 66 
# 
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 
36F CAA CAY  SING N N 1  
36F OAB CAX  DOUB N N 2  
36F OAC CBA  DOUB N N 3  
36F CAD CAE  DOUB Y N 4  
36F CAD CAY  SING Y N 5  
36F CAE CBB  SING Y N 6  
36F CAF CAY  DOUB Y N 7  
36F CAF CBC  SING Y N 8  
36F CAG CAZ  DOUB Y N 9  
36F CAG NBE  SING Y N 10 
36F CAH CAI  SING N N 11 
36F CAH CAJ  SING N N 12 
36F CAI CAM  SING N N 13 
36F CAJ CAN  SING N N 14 
36F CAK CAL  SING N N 15 
36F CAK CAO  SING N N 16 
36F CAL CAP  SING N N 17 
36F CAM CAZ  SING N N 18 
36F CAN CBD  SING N N 19 
36F CAO NBE  SING N N 20 
36F CAP NBF  SING N N 21 
36F CAQ SAW  SING N N 22 
36F CAQ CBG  SING N N 23 
36F NAR NAS  DOUB Y N 24 
36F NAR CAZ  SING Y N 25 
36F NAS NBE  SING Y N 26 
36F NAT CAX  SING N N 27 
36F NAT CBG  SING N N 28 
36F NAU CAX  SING N N 29 
36F NAU CBH  SING N N 30 
36F OAV CBA  SING N N 31 
36F OAV CBB  SING N N 32 
36F SAW CBD  SING N N 33 
36F CBA NBF  SING N N 34 
36F CBB CBC  DOUB Y N 35 
36F CBC NBF  SING N N 36 
36F CBD CBH  SING N N 37 
36F CBG CBH  SING N N 38 
36F CAA HAA  SING N N 39 
36F CAA HAAA SING N N 40 
36F CAA HAAB SING N N 41 
36F CAD HAD  SING N N 42 
36F CAE HAE  SING N N 43 
36F CAF HAF  SING N N 44 
36F CAG HAG  SING N N 45 
36F CAH HAH  SING N N 46 
36F CAH HAHA SING N N 47 
36F CAI HAI  SING N N 48 
36F CAI HAIA SING N N 49 
36F CAJ HAJ  SING N N 50 
36F CAJ HAJA SING N N 51 
36F CAK HAK  SING N N 52 
36F CAK HAKA SING N N 53 
36F CAL HAL  SING N N 54 
36F CAL HALA SING N N 55 
36F CAM HAM  SING N N 56 
36F CAM HAMA SING N N 57 
36F CAN HAN  SING N N 58 
36F CAN HANA SING N N 59 
36F CAO HAO  SING N N 60 
36F CAO HAOA SING N N 61 
36F CAP HAP  SING N N 62 
36F CAP HAPA SING N N 63 
36F CAQ HAQ  SING N N 64 
36F CAQ HAQA SING N N 65 
36F NAT HNAT SING N N 66 
36F NAU HNAU SING N N 67 
36F CBD HBD  SING N N 68 
36F CBG HBG  SING N N 69 
36F CBH HBH  SING N N 70 
# 
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 
36F SMILES           ACDLabs              12.01 "O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CCCCN4c5cc(ccc5OC4=O)C"                                                                                                                                                        
36F InChI            InChI                1.03  "InChI=1S/C24H32N6O3S/c1-16-9-10-20-19(13-16)30(24(32)33-20)12-6-5-11-29-14-17(27-28-29)7-3-2-4-8-21-22-18(15-34-21)25-23(31)26-22/h9-10,13-14,18,21-22H,2-8,11-12,15H2,1H3,(H2,25,26,31)/t18-,21-,22-/m0/s1" 
36F InChIKey         InChI                1.03  LIWDYWLHGFRYPL-NYVOZVTQSA-N                                                                                                                                                                                   
36F SMILES_CANONICAL CACTVS               3.370 "Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)c2c1"                                                                                                                                        
36F SMILES           CACTVS               3.370 "Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)c2c1"                                                                                                                                             
36F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1)N(C(=O)O2)CCCCn3cc(nn3)CCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5"                                                                                                                                     
36F SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1)N(C(=O)O2)CCCCn3cc(nn3)CCCCCC4C5C(CS4)NC(=O)N5"                                                                                                                                                  
# 
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 
36F "SYSTEMATIC NAME" ACDLabs              12.01 "5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one"               
36F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[4-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-1,2,3-triazol-1-yl]butyl]-5-methyl-1,3-benzoxazol-2-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 
36F "Create component" 2012-01-20 PDBJ 
# 
