data_PKT
# 
_chem_comp.id                                    PKT 
_chem_comp.name                                  "tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H32 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-11-24 
_chem_comp.pdbx_modified_date                    2015-09-18 
_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                        468.612 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PKT 
_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        4d7d 
_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 
PKT C01  C01  C 0 1 N N N -25.648 21.348 4.347  4.123   -3.160 -1.139 C01  PKT 1  
PKT C02  C02  C 0 1 N N N -25.254 19.928 4.727  2.992   -3.317 -0.121 C02  PKT 2  
PKT C03  C03  C 0 1 N N N -26.461 19.193 5.291  1.683   -3.613 -0.856 C03  PKT 3  
PKT C04  C04  C 0 1 N N N -24.767 19.180 3.492  3.316   -4.472 0.828  C04  PKT 4  
PKT O05  O05  O 0 1 N N N -24.201 20.046 5.709  2.852   -2.089 0.641  O05  PKT 5  
PKT C06  C06  C 0 1 N N N -23.607 18.934 6.460  2.564   -0.970 -0.050 C06  PKT 6  
PKT O07  O07  O 0 1 N N N -22.642 18.333 5.989  2.433   -1.018 -1.257 O07  PKT 7  
PKT N08  N08  N 0 1 N N N -24.161 18.636 7.646  2.421   0.203  0.597  N08  PKT 8  
PKT C09  C09  C 0 1 N N S -23.462 18.635 8.922  2.108   1.421  -0.155 C09  PKT 9  
PKT C10  C10  C 0 1 N N N -24.419 18.978 10.060 0.778   1.239  -0.889 C10  PKT 10 
PKT S11  S11  S 0 1 N N N -24.786 20.709 10.075 -0.562  1.065  0.321  S11  PKT 11 
PKT C12  C12  C 0 1 N N N -24.755 21.350 11.711 -2.031  0.863  -0.723 C12  PKT 12 
PKT C13  C13  C 0 1 N N N -23.410 21.047 12.373 -3.268  0.701  0.163  C13  PKT 13 
PKT C14  C14  C 0 1 N N N -22.834 22.324 12.947 -4.489  0.533  -0.705 C14  PKT 14 
PKT O15  O15  O 0 1 N N N -23.395 22.923 13.861 -4.381  0.542  -1.912 O15  PKT 15 
PKT N16  N16  N 0 1 N N N -21.710 22.767 12.391 -5.701  0.373  -0.138 N16  PKT 16 
PKT C17  C17  C 0 1 N N N -20.506 21.974 12.255 -6.888  0.210  -0.981 C17  PKT 17 
PKT C18  C18  C 0 1 Y N N -19.790 22.348 10.979 -8.106  0.050  -0.109 C18  PKT 18 
PKT C19  C19  C 0 1 Y N N -20.490 22.442 9.780  -8.833  1.161  0.292  C19  PKT 19 
PKT C20  C20  C 0 1 Y N N -19.774 22.767 8.642  -9.947  0.966  1.095  C20  PKT 20 
PKT C21  C21  C 0 1 Y N N -18.394 22.988 8.764  -10.294 -0.319 1.465  C21  PKT 21 
PKT N22  N22  N 0 1 Y N N -17.699 22.921 9.919  -9.579  -1.353 1.065  N22  PKT 22 
PKT C23  C23  C 0 1 Y N N -18.410 22.603 11.015 -8.517  -1.206 0.297  C23  PKT 23 
PKT C24  C24  C 0 1 N N N -22.321 19.641 8.901  3.219   1.692  -1.171 C24  PKT 24 
PKT C25  C25  C 0 1 Y N N -21.020 18.895 8.918  4.503   1.993  -0.444 C25  PKT 25 
PKT C26  C26  C 0 1 Y N N -20.091 18.789 7.892  4.979   3.209  -0.132 C26  PKT 26 
PKT N27  N27  N 0 1 Y N N -19.035 18.024 8.284  6.172   3.088  0.529  N27  PKT 27 
PKT C28  C28  C 0 1 Y N N -19.187 17.594 9.549  6.500   1.758  0.662  C28  PKT 28 
PKT C29  C29  C 0 1 Y N N -18.439 16.816 10.422 7.576   1.090  1.238  C29  PKT 29 
PKT C30  C30  C 0 1 Y N N -18.911 16.554 11.718 7.620   -0.287 1.212  C30  PKT 30 
PKT C31  C31  C 0 1 Y N N -20.131 17.063 12.173 6.601   -1.017 0.616  C31  PKT 31 
PKT C32  C32  C 0 1 Y N N -20.918 17.856 11.333 5.535   -0.381 0.044  C32  PKT 32 
PKT C33  C33  C 0 1 Y N N -20.463 18.121 10.042 5.467   1.013  0.064  C33  PKT 33 
PKT H01  H01  H 0 1 N N N -24.773 21.875 3.940  3.892   -2.337 -1.815 H01  PKT 34 
PKT H01A H01A H 0 0 N N N -26.443 21.317 3.588  5.056   -2.949 -0.615 H01A PKT 35 
PKT H01B H01B H 0 0 N N N -26.013 21.878 5.239  4.228   -4.082 -1.711 H01B PKT 36 
PKT H03  H03  H 0 1 N N N -26.172 18.167 5.564  1.788   -4.535 -1.429 H03  PKT 37 
PKT H03A H03A H 0 0 N N N -26.827 19.721 6.184  0.876   -3.725 -0.131 H03A PKT 38 
PKT H03B H03B H 0 0 N N N -27.257 19.160 4.533  1.452   -2.790 -1.532 H03B PKT 39 
PKT H04  H04  H 0 1 N N N -24.484 18.155 3.772  4.248   -4.262 1.351  H04  PKT 40 
PKT H04A H04A H 0 0 N N N -25.572 19.146 2.743  2.510   -4.585 1.553  H04A PKT 41 
PKT H04B H04B H 0 0 N N N -23.894 19.699 3.069  3.421   -5.394 0.256  H04B PKT 42 
PKT HN08 HN08 H 0 0 N N N -25.132 18.396 7.653  2.525   0.242  1.561  HN08 PKT 43 
PKT H09  H09  H 0 1 N N N -23.043 17.635 9.108  2.031   2.263  0.533  H09  PKT 44 
PKT H10  H10  H 0 1 N N N -25.353 18.413 9.928  0.588   2.109  -1.518 H10  PKT 45 
PKT H10A H10A H 0 0 N N N -23.955 18.700 11.018 0.825   0.345  -1.510 H10A PKT 46 
PKT H12  H12  H 0 1 N N N -24.906 22.439 11.677 -2.151  1.742  -1.356 H12  PKT 47 
PKT H12A H12A H 0 0 N N N -25.561 20.886 12.298 -1.914  -0.022 -1.348 H12A PKT 48 
PKT H13  H13  H 0 1 N N N -23.555 20.314 13.180 -3.149  -0.178 0.796  H13  PKT 49 
PKT H13A H13A H 0 0 N N N -22.717 20.636 11.625 -3.386  1.586  0.788  H13A PKT 50 
PKT HN16 HN16 H 0 0 N N N -21.695 23.705 12.046 -5.788  0.366  0.828  HN16 PKT 51 
PKT H17  H17  H 0 1 N N N -19.845 22.163 13.114 -7.008  1.089  -1.615 H17  PKT 52 
PKT H17A H17A H 0 0 N N N -20.773 20.907 12.225 -6.771  -0.675 -1.607 H17A PKT 53 
PKT H19  H19  H 0 1 N N N -21.555 22.267 9.739  -8.538  2.154  -0.012 H19  PKT 54 
PKT H20  H20  H 0 1 N N N -20.265 22.849 7.684  -10.536 1.808  1.426  H20  PKT 55 
PKT H21  H21  H 0 1 N N N -17.846 23.230 7.865  -11.160 -0.479 2.090  H21  PKT 56 
PKT H23  H23  H 0 1 N N N -17.897 22.541 11.964 -7.959  -2.076 -0.015 H23  PKT 57 
PKT H24  H24  H 0 1 N N N -22.384 20.253 7.989  3.355   0.815  -1.803 H24  PKT 58 
PKT H24A H24A H 0 0 N N N -22.386 20.292 9.785  2.944   2.546  -1.791 H24A PKT 59 
PKT H26  H26  H 0 1 N N N -20.192 19.249 6.920  4.494   4.144  -0.369 H26  PKT 60 
PKT HN27 HN27 H 0 0 N N N -18.248 17.810 7.706  6.706   3.829  0.855  HN27 PKT 61 
PKT H29  H29  H 0 1 N N N -17.490 16.411 10.103 8.374   1.649  1.704  H29  PKT 62 
PKT H30  H30  H 0 1 N N N -18.316 15.943 12.381 8.456   -0.803 1.660  H30  PKT 63 
PKT H31  H31  H 0 1 N N N -20.466 16.843 13.176 6.651   -2.095 0.604  H31  PKT 64 
PKT H32  H32  H 0 1 N N N -21.860 18.256 11.677 4.746   -0.956 -0.419 H32  PKT 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 
PKT C01 C02  SING N N 1  
PKT C02 C03  SING N N 2  
PKT C02 C04  SING N N 3  
PKT C02 O05  SING N N 4  
PKT O05 C06  SING N N 5  
PKT C06 O07  DOUB N N 6  
PKT C06 N08  SING N N 7  
PKT N08 C09  SING N N 8  
PKT C09 C10  SING N N 9  
PKT C09 C24  SING N N 10 
PKT C10 S11  SING N N 11 
PKT S11 C12  SING N N 12 
PKT C12 C13  SING N N 13 
PKT C13 C14  SING N N 14 
PKT C14 O15  DOUB N N 15 
PKT C14 N16  SING N N 16 
PKT N16 C17  SING N N 17 
PKT C17 C18  SING N N 18 
PKT C18 C19  DOUB Y N 19 
PKT C18 C23  SING Y N 20 
PKT C19 C20  SING Y N 21 
PKT C20 C21  DOUB Y N 22 
PKT C21 N22  SING Y N 23 
PKT N22 C23  DOUB Y N 24 
PKT C24 C25  SING N N 25 
PKT C25 C26  DOUB Y N 26 
PKT C25 C33  SING Y N 27 
PKT C26 N27  SING Y N 28 
PKT N27 C28  SING Y N 29 
PKT C28 C29  DOUB Y N 30 
PKT C28 C33  SING Y N 31 
PKT C29 C30  SING Y N 32 
PKT C30 C31  DOUB Y N 33 
PKT C31 C32  SING Y N 34 
PKT C32 C33  DOUB Y N 35 
PKT C01 H01  SING N N 36 
PKT C01 H01A SING N N 37 
PKT C01 H01B SING N N 38 
PKT C03 H03  SING N N 39 
PKT C03 H03A SING N N 40 
PKT C03 H03B SING N N 41 
PKT C04 H04  SING N N 42 
PKT C04 H04A SING N N 43 
PKT C04 H04B SING N N 44 
PKT N08 HN08 SING N N 45 
PKT C09 H09  SING N N 46 
PKT C10 H10  SING N N 47 
PKT C10 H10A SING N N 48 
PKT C12 H12  SING N N 49 
PKT C12 H12A SING N N 50 
PKT C13 H13  SING N N 51 
PKT C13 H13A SING N N 52 
PKT N16 HN16 SING N N 53 
PKT C17 H17  SING N N 54 
PKT C17 H17A SING N N 55 
PKT C19 H19  SING N N 56 
PKT C20 H20  SING N N 57 
PKT C21 H21  SING N N 58 
PKT C23 H23  SING N N 59 
PKT C24 H24  SING N N 60 
PKT C24 H24A SING N N 61 
PKT C26 H26  SING N N 62 
PKT N27 HN27 SING N N 63 
PKT C29 H29  SING N N 64 
PKT C30 H30  SING N N 65 
PKT C31 H31  SING N N 66 
PKT C32 H32  SING N N 67 
# 
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 
PKT SMILES           ACDLabs              12.01 "O=C(OC(C)(C)C)NC(CSCCC(=O)NCc1cccnc1)Cc3c2ccccc2nc3"                                                                                                                                                
PKT InChI            InChI                1.03  "InChI=1S/C25H32N4O3S/c1-25(2,3)32-24(31)29-20(13-19-16-27-22-9-5-4-8-21(19)22)17-33-12-10-23(30)28-15-18-7-6-11-26-14-18/h4-9,11,14,16,20,27H,10,12-13,15,17H2,1-3H3,(H,28,30)(H,29,31)/t20-/m0/s1" 
PKT InChIKey         InChI                1.03  KSORMZFPXQKUAB-FQEVSTJZSA-N                                                                                                                                                                          
PKT SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc2c[nH]c3ccccc23"                                                                                                                                         
PKT SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)N[CH](CSCCC(=O)NCc1cccnc1)Cc2c[nH]c3ccccc23"                                                                                                                                          
PKT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CSCCC(=O)NCc3cccnc3"                                                                                                                                        
PKT SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCCC(=O)NCc3cccnc3"                                                                                                                                             
# 
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 
PKT "SYSTEMATIC NAME" ACDLabs              12.01 "tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate"          
PKT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxidanylidene-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-propan-2-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 
PKT "Create component" 2014-11-24 EBI  
PKT "Initial release"  2015-09-23 RCSB 
# 
