data_PK9
# 
_chem_comp.id                                    PK9 
_chem_comp.name                                  "tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H27 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-11-19 
_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                        321.415 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PK9 
_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        4D6Z 
_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 
PK9 O15  O15  O 0 1 N N N 18.072 29.337 -7.900  2.941   -1.927 0.003  O15  PK9 1  
PK9 C14  C14  C 0 1 N N N 18.161 30.543 -8.064  3.088   -0.723 0.001  C14  PK9 2  
PK9 N16  N16  N 0 1 N N N 17.925 31.430 -7.091  4.328   -0.196 -0.006 N16  PK9 3  
PK9 C17  C17  C 0 1 N N N 16.623 31.971 -6.739  5.499   -1.077 -0.010 C17  PK9 4  
PK9 C18  C18  C 0 1 Y N N 16.062 32.664 -7.952  6.754   -0.243 -0.017 C18  PK9 5  
PK9 C23  C23  C 0 1 Y N N 16.619 33.853 -8.410  7.343   0.145  1.171  C23  PK9 6  
PK9 N22  N22  N 0 1 Y N N 16.119 34.450 -9.498  8.442   0.874  1.173  N22  PK9 7  
PK9 C21  C21  C 0 1 Y N N 15.091 33.913 -10.167 9.020   1.260  0.052  C21  PK9 8  
PK9 C20  C20  C 0 1 Y N N 14.503 32.723 -9.755  8.488   0.910  -1.174 C20  PK9 9  
PK9 C19  C19  C 0 1 Y N N 15.001 32.085 -8.633  7.337   0.139  -1.216 C19  PK9 10 
PK9 C13  C13  C 0 1 N N N 18.568 31.084 -9.418  1.884   0.183  -0.001 C13  PK9 11 
PK9 C12  C12  C 0 1 N N N 19.568 32.223 -9.274  0.609   -0.663 0.001  C12  PK9 12 
PK9 C11  C11  C 0 1 N N N 20.288 32.467 -10.585 -0.614  0.257  -0.001 C11  PK9 13 
PK9 C10  C10  C 0 1 N N N 19.286 32.762 -11.688 -1.889  -0.589 0.001  C10  PK9 14 
PK9 C09  C09  C 0 1 N N N 19.566 31.857 -12.881 -3.111  0.331  -0.000 C09  PK9 15 
PK9 N08  N08  N 0 1 N N N 18.610 30.778 -12.996 -4.332  -0.479 0.001  N08  PK9 16 
PK9 C06  C06  C 0 1 N N N 17.434 30.918 -13.607 -5.539  0.122  0.000  C06  PK9 17 
PK9 O07  O07  O 0 1 N N N 17.229 31.722 -14.507 -5.614  1.334  -0.002 O07  PK9 18 
PK9 O05  O05  O 0 1 N N N 16.345 30.076 -13.136 -6.661  -0.623 0.001  O05  PK9 19 
PK9 C02  C02  C 0 1 N N N 16.012 28.829 -13.749 -7.925  0.091  0.000  C02  PK9 20 
PK9 C04  C04  C 0 1 N N N 14.938 29.045 -14.809 -8.015  0.967  -1.250 C04  PK9 21 
PK9 C03  C03  C 0 1 N N N 17.257 28.190 -14.360 -9.078  -0.915 0.002  C03  PK9 22 
PK9 C01  C01  C 0 1 N N N 15.464 27.969 -12.622 -8.015  0.972  1.248  C01  PK9 23 
PK9 H16  H16  H 0 1 N N N 18.711 31.748 -6.561  4.446   0.767  -0.007 H16  PK9 24 
PK9 H131 H131 H 0 0 N N N 19.027 30.275 -10.005 1.902   0.814  0.888  H131 PK9 25 
PK9 H132 H132 H 0 0 N N N 17.674 31.455 -9.941  1.902   0.811  -0.891 H132 PK9 26 
PK9 H171 H171 H 0 0 N N N 15.951 31.156 -6.431  5.484   -1.705 0.880  H171 PK9 27 
PK9 H172 H172 H 0 0 N N N 16.729 32.691 -5.914  5.476   -1.707 -0.900 H172 PK9 28 
PK9 H23  H23  H 0 1 N N N 17.455 34.294 -7.888  6.898   -0.153 2.109  H23  PK9 29 
PK9 H19  H19  H 0 1 N N N 14.572 31.154 -8.294  6.901   -0.154 -2.160 H19  PK9 30 
PK9 H21  H21  H 0 1 N N N 14.711 34.415 -11.045 9.919   1.857  0.094  H21  PK9 31 
PK9 H20  H20  H 0 1 N N N 13.671 32.303 -10.302 8.966   1.230  -2.089 H20  PK9 32 
PK9 H121 H121 H 0 0 N N N 19.034 33.138 -8.979  0.590   -1.293 -0.888 H121 PK9 33 
PK9 H122 H122 H 0 0 N N N 20.305 31.962 -8.500  0.590   -1.290 0.892  H122 PK9 34 
PK9 H111 H111 H 0 0 N N N 20.967 33.325 -10.472 -0.595  0.888  0.888  H111 PK9 35 
PK9 H112 H112 H 0 0 N N N 20.869 31.572 -10.852 -0.595  0.885  -0.891 H112 PK9 36 
PK9 H101 H101 H 0 0 N N N 18.267 32.576 -11.318 -1.907  -1.219 -0.888 H101 PK9 37 
PK9 H102 H102 H 0 0 N N N 19.378 33.814 -11.996 -1.907  -1.216 0.892  H102 PK9 38 
PK9 H091 H091 H 0 0 N N N 19.527 32.462 -13.799 -3.092  0.962  0.889  H091 PK9 39 
PK9 H092 H092 H 0 0 N N N 20.572 31.426 -12.768 -3.092  0.959  -0.891 H092 PK9 40 
PK9 H08  H08  H 0 1 N N N 18.841 29.889 -12.600 -4.272  -1.447 0.003  H08  PK9 41 
PK9 H041 H041 H 0 0 N N N 14.686 28.082 -15.277 -7.951  0.340  -2.139 H041 PK9 42 
PK9 H042 H042 H 0 0 N N N 14.039 29.471 -14.339 -8.964  1.503  -1.251 H042 PK9 43 
PK9 H043 H043 H 0 0 N N N 15.314 29.738 -15.576 -7.193  1.684  -1.252 H043 PK9 44 
PK9 H031 H031 H 0 0 N N N 16.986 27.232 -14.828 -9.014  -1.539 0.893  H031 PK9 45 
PK9 H032 H032 H 0 0 N N N 17.679 28.863 -15.121 -10.027 -0.379 0.001  H032 PK9 46 
PK9 H033 H033 H 0 0 N N N 18.004 28.015 -13.571 -9.014  -1.542 -0.887 H033 PK9 47 
PK9 H011 H011 H 0 0 N N N 15.182 26.982 -13.017 -7.193  1.688  1.247  H011 PK9 48 
PK9 H012 H012 H 0 0 N N N 16.234 27.847 -11.846 -8.964  1.507  1.247  H012 PK9 49 
PK9 H013 H013 H 0 0 N N N 14.579 28.456 -12.186 -7.951  0.347  2.139  H013 PK9 50 
# 
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 
PK9 O15 C14  DOUB N N 1  
PK9 C14 N16  SING N N 2  
PK9 C14 C13  SING N N 3  
PK9 N16 C17  SING N N 4  
PK9 C17 C18  SING N N 5  
PK9 C18 C23  SING Y N 6  
PK9 C18 C19  DOUB Y N 7  
PK9 C23 N22  DOUB Y N 8  
PK9 N22 C21  SING Y N 9  
PK9 C21 C20  DOUB Y N 10 
PK9 C20 C19  SING Y N 11 
PK9 C13 C12  SING N N 12 
PK9 C12 C11  SING N N 13 
PK9 C11 C10  SING N N 14 
PK9 C10 C09  SING N N 15 
PK9 C09 N08  SING N N 16 
PK9 N08 C06  SING N N 17 
PK9 C06 O07  DOUB N N 18 
PK9 C06 O05  SING N N 19 
PK9 O05 C02  SING N N 20 
PK9 C02 C04  SING N N 21 
PK9 C02 C03  SING N N 22 
PK9 C02 C01  SING N N 23 
PK9 N16 H16  SING N N 24 
PK9 C13 H131 SING N N 25 
PK9 C13 H132 SING N N 26 
PK9 C17 H171 SING N N 27 
PK9 C17 H172 SING N N 28 
PK9 C23 H23  SING N N 29 
PK9 C19 H19  SING N N 30 
PK9 C21 H21  SING N N 31 
PK9 C20 H20  SING N N 32 
PK9 C12 H121 SING N N 33 
PK9 C12 H122 SING N N 34 
PK9 C11 H111 SING N N 35 
PK9 C11 H112 SING N N 36 
PK9 C10 H101 SING N N 37 
PK9 C10 H102 SING N N 38 
PK9 C09 H091 SING N N 39 
PK9 C09 H092 SING N N 40 
PK9 N08 H08  SING N N 41 
PK9 C04 H041 SING N N 42 
PK9 C04 H042 SING N N 43 
PK9 C04 H043 SING N N 44 
PK9 C03 H031 SING N N 45 
PK9 C03 H032 SING N N 46 
PK9 C03 H033 SING N N 47 
PK9 C01 H011 SING N N 48 
PK9 C01 H012 SING N N 49 
PK9 C01 H013 SING N N 50 
# 
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 
PK9 SMILES           ACDLabs              12.01 "O=C(OC(C)(C)C)NCCCCCC(=O)NCc1cccnc1"                                                                                                    
PK9 InChI            InChI                1.03  "InChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-11-6-4-5-9-15(21)20-13-14-8-7-10-18-12-14/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,19,22)(H,20,21)" 
PK9 InChIKey         InChI                1.03  LDXDSDSWWMTDPA-UHFFFAOYSA-N                                                                                                              
PK9 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1"                                                                                                    
PK9 SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1"                                                                                                    
PK9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1"                                                                                                    
PK9 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1"                                                                                                    
# 
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 
PK9 "SYSTEMATIC NAME" ACDLabs              12.01 "tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate"           
PK9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tert-butyl N-[6-oxidanylidene-6-(pyridin-3-ylmethylamino)hexyl]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 
PK9 "Create component" 2014-11-19 EBI  
PK9 "Initial release"  2015-09-23 RCSB 
# 
