data_6PK
# 
_chem_comp.id                                    6PK 
_chem_comp.name                                  "O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H31 N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-18 
_chem_comp.pdbx_modified_date                    2016-07-01 
_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                        537.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6PK 
_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        5K0H 
_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 
6PK C1  C1  C 0 1 Y N N 2.743  9.828  25.083 9.161   2.648  0.740  C1  6PK 1  
6PK C2  C2  C 0 1 Y N N 3.558  8.815  25.721 8.040   3.192  1.338  C2  6PK 2  
6PK C3  C3  C 0 1 Y N N 4.301  7.876  24.910 6.815   2.564  1.212  C3  6PK 3  
6PK C7  C4  C 0 1 N N N 5.022  6.943  22.601 5.376   0.706  0.350  C7  6PK 4  
6PK C12 C5  C 0 1 N N R 5.571  4.838  19.974 2.106   0.706  -0.083 C12 6PK 5  
6PK C13 C6  C 0 1 N N N 6.856  5.613  20.004 0.715   0.619  -0.656 C13 6PK 6  
6PK C16 C7  C 0 1 N N N 8.373  7.385  19.234 -1.709  0.686  -0.410 C16 6PK 7  
6PK C20 C8  C 0 1 N N N 9.058  9.977  22.016 -5.019  1.050  1.479  C20 6PK 8  
6PK C21 C9  C 0 1 Y N N 9.371  9.168  23.313 -6.410  0.963  0.905  C21 6PK 9  
6PK C22 C10 C 0 1 Y N N 10.633 9.364  23.974 -7.032  2.103  0.430  C22 6PK 10 
6PK C24 C11 C 0 1 Y N N 10.008 7.678  25.738 -8.965  0.802  -0.148 C24 6PK 11 
6PK C27 C12 C 0 1 N N N 10.369 6.926  26.995 -10.332 0.716  -0.712 C27 6PK 12 
6PK N29 N1  N 0 1 N N N 9.438  6.264  27.683 -10.956 1.851  -1.181 N29 6PK 13 
6PK C30 C13 C 0 1 N N N 5.641  3.484  19.230 2.287   -0.377 0.983  C30 6PK 14 
6PK C32 C14 C 0 1 N N N 6.634  1.271  19.389 2.120   -2.741 1.338  C32 6PK 15 
6PK C33 C15 C 0 1 Y N N 7.664  1.080  18.266 1.775   -4.033 0.642  C33 6PK 16 
6PK C34 C16 C 0 1 Y N N 7.171  0.918  16.907 0.472   -4.492 0.645  C34 6PK 17 
6PK C35 C17 C 0 1 Y N N 8.086  0.723  15.814 0.154   -5.675 0.003  C35 6PK 18 
6PK C4  C18 C 0 1 Y N N 4.235  7.943  23.466 6.711   1.391  0.487  C4  6PK 19 
6PK S8  S1  S 0 1 N N N 4.179  5.357  22.333 4.522   1.335  -1.122 S8  6PK 20 
6PK N11 N2  N 0 1 N N N 5.224  4.505  21.380 3.088   0.508  -1.152 N11 6PK 21 
6PK O31 O1  O 0 1 N N N 6.526  2.594  19.961 1.982   -1.654 0.421  O31 6PK 22 
6PK C38 C19 C 0 1 Y N N 9.085  1.043  18.521 2.761   -4.755 -0.003 C38 6PK 23 
6PK C37 C20 C 0 1 Y N N 10.003 0.848  17.428 2.445   -5.939 -0.641 C37 6PK 24 
6PK C36 C21 C 0 1 Y N N 9.499  0.687  16.073 1.140   -6.397 -0.643 C36 6PK 25 
6PK N15 N3  N 0 1 N N N 7.087  6.663  19.092 -0.356  0.771  0.148  N15 6PK 26 
6PK C17 C22 C 0 1 N N N 8.234  8.336  20.420 -2.719  0.889  0.690  C17 6PK 27 
6PK N19 N4  N 0 1 N N N 9.263  9.105  20.831 -4.037  0.852  0.410  N19 6PK 28 
6PK C26 C23 C 0 1 Y N N 8.420  8.210  23.882 -7.057  -0.259 0.851  C26 6PK 29 
6PK C25 C24 C 0 1 Y N N 8.738  7.477  25.079 -8.330  -0.345 0.327  C25 6PK 30 
6PK N28 N5  N 0 1 N N N 11.590 6.933  27.410 -10.943 -0.433 -0.764 N28 6PK 31 
6PK C23 C25 C 0 1 Y N N 10.949 8.629  25.171 -8.305  2.030  -0.096 C23 6PK 32 
6PK O18 O2  O 0 1 N N N 7.150  8.360  20.999 -2.346  1.086  1.827  O18 6PK 33 
6PK O14 O3  O 0 1 N N N 7.656  5.298  20.877 0.559   0.412  -1.841 O14 6PK 34 
6PK O10 O4  O 0 1 N N N 2.979  5.590  21.553 4.141   2.691  -0.936 O10 6PK 35 
6PK O9  O5  O 0 1 N N N 4.095  4.703  23.629 5.192   0.918  -2.303 O9  6PK 36 
6PK C5  C26 C 0 1 Y N N 3.422  8.958  22.839 7.832   0.848  -0.112 C5  6PK 37 
6PK C6  C27 C 0 1 Y N N 2.677  9.898  23.637 9.056   1.479  0.010  C6  6PK 38 
6PK H1  H1  H 0 1 N N N 2.185  10.531 25.684 10.118  3.139  0.839  H1  6PK 39 
6PK H2  H2  H 0 1 N N N 3.611  8.761  26.798 8.121   4.108  1.905  H2  6PK 40 
6PK H3  H3  H 0 1 N N N 4.909  7.120  25.385 5.939   2.989  1.680  H3  6PK 41 
6PK H4  H4  H 0 1 N N N 5.984  6.742  23.096 5.528   -0.369 0.250  H4  6PK 42 
6PK H5  H5  H 0 1 N N N 5.204  7.406  21.620 4.772   0.907  1.234  H5  6PK 43 
6PK H6  H6  H 0 1 N N N 4.776  5.454  19.527 2.252   1.688  0.368  H6  6PK 44 
6PK H7  H7  H 0 1 N N N 9.188  6.669  19.419 -1.838  1.457  -1.169 H7  6PK 45 
6PK H8  H8  H 0 1 N N N 8.587  7.955  18.318 -1.855  -0.296 -0.860 H8  6PK 46 
6PK H9  H9  H 0 1 N N N 9.730  10.845 21.954 -4.872  2.032  1.929  H9  6PK 47 
6PK H10 H10 H 0 1 N N N 8.014  10.322 22.042 -4.889  0.279  2.238  H10 6PK 48 
6PK H11 H11 H 0 1 N N N 11.347 10.066 23.570 -6.520  3.053  0.471  H11 6PK 49 
6PK H12 H12 H 0 1 N N N 9.687  5.775  28.519 -10.501 2.707  -1.142 H12 6PK 50 
6PK H13 H13 H 0 1 N N N 8.491  6.257  27.363 -11.851 1.795  -1.550 H13 6PK 51 
6PK H14 H14 H 0 1 N N N 6.031  3.640  18.213 3.319   -0.371 1.334  H14 6PK 52 
6PK H15 H15 H 0 1 N N N 4.636  3.041  19.173 1.617   -0.178 1.820  H15 6PK 53 
6PK H16 H16 H 0 1 N N N 5.647  1.003  18.984 1.447   -2.592 2.182  H16 6PK 54 
6PK H17 H17 H 0 1 N N N 6.897  0.578  20.202 3.149   -2.785 1.697  H17 6PK 55 
6PK H18 H18 H 0 1 N N N 6.108  0.944  16.717 -0.299  -3.928 1.150  H18 6PK 56 
6PK H19 H19 H 0 1 N N N 7.714  0.605  14.807 -0.864  -6.034 0.006  H19 6PK 57 
6PK H20 H20 H 0 1 N N N 4.857  3.575  21.349 2.898   -0.107 -1.878 H20 6PK 58 
6PK H21 H21 H 0 1 N N N 9.458  1.161  19.528 3.779   -4.393 -0.009 H21 6PK 59 
6PK H22 H22 H 0 1 N N N 11.066 0.821  17.615 3.216   -6.504 -1.146 H22 6PK 60 
6PK H23 H23 H 0 1 N N N 10.191 0.540  15.257 0.893   -7.321 -1.144 H23 6PK 61 
6PK H24 H24 H 0 1 N N N 6.420  6.907  18.388 -0.232  0.936  1.095  H24 6PK 62 
6PK H25 H25 H 0 1 N N N 10.140 9.089  20.351 -4.335  0.695  -0.500 H25 6PK 63 
6PK H26 H26 H 0 1 N N N 7.468  8.052  23.397 -6.564  -1.146 1.220  H26 6PK 64 
6PK H27 H27 H 0 1 N N N 8.025  6.775  25.486 -8.835  -1.299 0.286  H27 6PK 65 
6PK H28 H28 H 0 1 N N N 11.702 6.407  28.253 -11.839 -0.489 -1.133 H28 6PK 66 
6PK H29 H29 H 0 1 N N N 11.901 8.787  25.655 -8.790  2.921  -0.466 H29 6PK 67 
6PK H30 H30 H 0 1 N N N 3.372  9.013  21.762 7.751   -0.068 -0.679 H30 6PK 68 
6PK H31 H31 H 0 1 N N N 2.071  10.653 23.159 9.932   1.054  -0.458 H31 6PK 69 
# 
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 
6PK C35 C36 DOUB Y N 1  
6PK C35 C34 SING Y N 2  
6PK C36 C37 SING Y N 3  
6PK C34 C33 DOUB Y N 4  
6PK C37 C38 DOUB Y N 5  
6PK C33 C38 SING Y N 6  
6PK C33 C32 SING N N 7  
6PK N15 C16 SING N N 8  
6PK N15 C13 SING N N 9  
6PK C30 O31 SING N N 10 
6PK C30 C12 SING N N 11 
6PK C16 C17 SING N N 12 
6PK C32 O31 SING N N 13 
6PK C12 C13 SING N N 14 
6PK C12 N11 SING N N 15 
6PK C13 O14 DOUB N N 16 
6PK C17 N19 SING N N 17 
6PK C17 O18 DOUB N N 18 
6PK N19 C20 SING N N 19 
6PK N11 S8  SING N N 20 
6PK O10 S8  DOUB N N 21 
6PK C20 C21 SING N N 22 
6PK S8  C7  SING N N 23 
6PK S8  O9  DOUB N N 24 
6PK C7  C4  SING N N 25 
6PK C5  C4  DOUB Y N 26 
6PK C5  C6  SING Y N 27 
6PK C21 C26 DOUB Y N 28 
6PK C21 C22 SING Y N 29 
6PK C4  C3  SING Y N 30 
6PK C6  C1  DOUB Y N 31 
6PK C26 C25 SING Y N 32 
6PK C22 C23 DOUB Y N 33 
6PK C3  C2  DOUB Y N 34 
6PK C25 C24 DOUB Y N 35 
6PK C1  C2  SING Y N 36 
6PK C23 C24 SING Y N 37 
6PK C24 C27 SING N N 38 
6PK C27 N28 DOUB N N 39 
6PK C27 N29 SING N N 40 
6PK C1  H1  SING N N 41 
6PK C2  H2  SING N N 42 
6PK C3  H3  SING N N 43 
6PK C7  H4  SING N N 44 
6PK C7  H5  SING N N 45 
6PK C12 H6  SING N N 46 
6PK C16 H7  SING N N 47 
6PK C16 H8  SING N N 48 
6PK C20 H9  SING N N 49 
6PK C20 H10 SING N N 50 
6PK C22 H11 SING N N 51 
6PK N29 H12 SING N N 52 
6PK N29 H13 SING N N 53 
6PK C30 H14 SING N N 54 
6PK C30 H15 SING N N 55 
6PK C32 H16 SING N N 56 
6PK C32 H17 SING N N 57 
6PK C34 H18 SING N N 58 
6PK C35 H19 SING N N 59 
6PK N11 H20 SING N N 60 
6PK C38 H21 SING N N 61 
6PK C37 H22 SING N N 62 
6PK C36 H23 SING N N 63 
6PK N15 H24 SING N N 64 
6PK N19 H25 SING N N 65 
6PK C26 H26 SING N N 66 
6PK C25 H27 SING N N 67 
6PK N28 H28 SING N N 68 
6PK C23 H29 SING N N 69 
6PK C5  H30 SING N N 70 
6PK C6  H31 SING N N 71 
# 
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 
6PK SMILES           ACDLabs              12.01 "c3ccc(CS(=O)(NC(C(=O)NCC(NCc1ccc(\C(=N)N)cc1)=O)COCc2ccccc2)=O)cc3"                                                                                                                                   
6PK InChI            InChI                1.03  "InChI=1S/C27H31N5O5S/c28-26(29)23-13-11-20(12-14-23)15-30-25(33)16-31-27(34)24(18-37-17-21-7-3-1-4-8-21)32-38(35,36)19-22-9-5-2-6-10-22/h1-14,24,32H,15-19H2,(H3,28,29)(H,30,33)(H,31,34)/t24-/m1/s1" 
6PK InChIKey         InChI                1.03  RXJPCNAPBKYKMA-XMMPIXPASA-N                                                                                                                                                                            
6PK SMILES_CANONICAL CACTVS               3.385 "NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)N[S](=O)(=O)Cc3ccccc3)cc1"                                                                                                                               
6PK SMILES           CACTVS               3.385 "NC(=N)c1ccc(CNC(=O)CNC(=O)[CH](COCc2ccccc2)N[S](=O)(=O)Cc3ccccc3)cc1"                                                                                                                                 
6PK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C(\c1ccc(cc1)CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)NS(=O)(=O)Cc3ccccc3)/N"                                                                                                                           
6PK SMILES           "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)COCC(C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3"                                                                                                                                    
# 
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 
6PK "SYSTEMATIC NAME" ACDLabs              12.01 "O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide"                                                       
6PK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R})-~{N}-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-3-phenylmethoxy-2-[(phenylmethyl)sulfonylamino]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6PK "Create component" 2016-05-18 EBI  
6PK "Initial release"  2016-07-06 RCSB 
# 
