data_1NR
# 
_chem_comp.id                                    1NR 
_chem_comp.name                                  "4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H27 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-05 
_chem_comp.pdbx_modified_date                    2013-04-19 
_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                        389.515 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1NR 
_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        4JT8 
_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 
1NR CAY CAY C 0 1 N N N 24.362 48.133 -15.775 8.113  1.866  -0.877 CAY 1NR 1  
1NR CAX CAX C 0 1 N N N 23.482 47.248 -14.929 7.350  0.933  0.064  CAX 1NR 2  
1NR CAZ CAZ C 0 1 N N N 22.914 48.081 -13.781 8.095  -0.398 0.178  CAZ 1NR 3  
1NR CBA CBA C 0 1 N N N 22.337 46.753 -15.798 7.244  1.579  1.447  CBA 1NR 4  
1NR CAA CAA C 0 1 N N N 24.316 46.084 -14.364 5.967  0.689  -0.483 CAA 1NR 5  
1NR OAC OAC O 0 1 N N N 24.977 46.238 -13.340 5.625  1.210  -1.523 OAC 1NR 6  
1NR NAB NAB N 0 1 N N N 24.282 44.927 -15.045 5.109  -0.109 0.185  NAB 1NR 7  
1NR CAD CAD C 0 1 N N N 25.053 43.744 -14.615 3.765  -0.346 -0.347 CAD 1NR 8  
1NR CAE CAE C 0 1 N N N 24.174 42.719 -13.855 3.001  -1.279 0.595  CAE 1NR 9  
1NR CAF CAF C 0 1 N N N 23.729 43.231 -12.455 1.597  -1.527 0.039  CAF 1NR 10 
1NR CAK CAK C 0 1 N N N 22.636 42.299 -11.901 0.876  -2.557 0.913  CAK 1NR 11 
1NR CAJ CAJ C 0 1 N N N 22.208 42.715 -10.479 -0.548 -2.756 0.389  CAJ 1NR 12 
1NR CAG CAG C 0 1 N N N 24.932 43.358 -11.474 0.805  -0.217 0.049  CAG 1NR 13 
1NR CAH CAH C 0 1 N N N 24.453 43.781 -10.064 -0.617 -0.483 -0.450 CAH 1NR 14 
1NR NAI NAI N 0 1 N N N 23.400 42.828 -9.589  -1.265 -1.474 0.419  NAI 1NR 15 
1NR C6  C6  C 0 1 Y N N 23.559 42.140 -8.418  -2.595 -1.642 0.074  C6  1NR 16 
1NR N1  N1  N 0 1 Y N N 24.427 42.677 -7.533  -3.067 -2.844 -0.227 N1  1NR 17 
1NR C2  C2  C 0 1 Y N N 24.681 42.073 -6.311  -4.337 -3.009 -0.556 C2  1NR 18 
1NR N3  N3  N 0 1 Y N N 24.003 40.888 -6.039  -5.189 -2.018 -0.604 N3  1NR 19 
1NR C4  C4  C 0 1 Y N N 23.132 40.356 -6.922  -4.807 -0.751 -0.314 C4  1NR 20 
1NR CAR CAR C 0 1 Y N N 22.415 39.215 -6.763  -5.560 0.429  -0.308 CAR 1NR 21 
1NR C5  C5  C 0 1 Y N N 22.917 40.987 -8.106  -3.472 -0.539 0.044  C5  1NR 22 
1NR SAT SAT S 0 1 Y N N 21.790 40.024 -8.922  -3.213 1.166  0.381  SAT 1NR 23 
1NR CAS CAS C 0 1 Y N N 21.617 38.898 -7.788  -4.891 1.540  0.026  CAS 1NR 24 
1NR CAU CAU C 0 1 N N N 20.789 37.847 -7.885  -5.483 2.887  0.096  CAU 1NR 25 
1NR OAV OAV O 0 1 N N N 20.242 37.598 -8.955  -6.661 3.047  -0.161 OAV 1NR 26 
1NR NAW NAW N 0 1 N N N 20.520 37.167 -6.765  -4.719 3.941  0.444  NAW 1NR 27 
1NR H1  H1  H 0 1 N N N 24.780 47.548 -16.607 8.188  1.406  -1.863 H1  1NR 28 
1NR H2  H2  H 0 1 N N N 23.767 48.967 -16.176 7.582  2.814  -0.959 H2  1NR 29 
1NR H3  H3  H 0 1 N N N 25.182 48.531 -15.159 9.113  2.043  -0.482 H3  1NR 30 
1NR H4  H4  H 0 1 N N N 22.269 47.449 -13.153 9.095  -0.222 0.574  H4  1NR 31 
1NR H5  H5  H 0 1 N N N 23.740 48.479 -13.173 7.551  -1.063 0.850  H5  1NR 32 
1NR H6  H6  H 0 1 N N N 22.325 48.915 -14.190 8.170  -0.858 -0.807 H6  1NR 33 
1NR H7  H7  H 0 1 N N N 21.679 46.103 -15.203 6.713  2.527  1.366  H7  1NR 34 
1NR H8  H8  H 0 1 N N N 21.762 47.613 -16.172 6.700  0.914  2.118  H8  1NR 35 
1NR H9  H9  H 0 1 N N N 22.742 46.184 -16.648 8.244  1.755  1.843  H9  1NR 36 
1NR H10 H10 H 0 1 N N N 23.717 44.865 -15.868 5.382  -0.525 1.017  H10 1NR 37 
1NR H11 H11 H 0 1 N N N 25.479 43.256 -15.504 3.234  0.602  -0.428 H11 1NR 38 
1NR H12 H12 H 0 1 N N N 25.867 44.073 -13.952 3.840  -0.806 -1.332 H12 1NR 39 
1NR H13 H13 H 0 1 N N N 23.276 42.512 -14.456 3.533  -2.227 0.676  H13 1NR 40 
1NR H14 H14 H 0 1 N N N 24.750 41.791 -13.724 2.926  -0.819 1.580  H14 1NR 41 
1NR H15 H15 H 0 1 N N N 23.291 44.232 -12.584 1.670  -1.903 -0.981 H15 1NR 42 
1NR H16 H16 H 0 1 N N N 21.760 42.341 -12.565 1.413  -3.505 0.876  H16 1NR 43 
1NR H17 H17 H 0 1 N N N 23.024 41.270 -11.871 0.839  -2.199 1.942  H17 1NR 44 
1NR H18 H18 H 0 1 N N N 21.696 43.688 -10.525 -0.510 -3.127 -0.635 H18 1NR 45 
1NR H19 H19 H 0 1 N N N 21.522 41.958 -10.071 -1.069 -3.478 1.017  H19 1NR 46 
1NR H20 H20 H 0 1 N N N 25.444 42.387 -11.404 0.766  0.177  1.064  H20 1NR 47 
1NR H21 H21 H 0 1 N N N 25.632 44.114 -11.859 1.290  0.507  -0.605 H21 1NR 48 
1NR H22 H22 H 0 1 N N N 25.304 43.765 -9.367  -1.189 0.445  -0.431 H22 1NR 49 
1NR H23 H23 H 0 1 N N N 24.035 44.797 -10.108 -0.579 -0.865 -1.471 H23 1NR 50 
1NR H24 H24 H 0 1 N N N 25.374 42.502 -5.602  -4.685 -4.003 -0.796 H24 1NR 51 
1NR H25 H25 H 0 1 N N N 22.484 38.607 -5.873  -6.611 0.442  -0.557 H25 1NR 52 
1NR H27 H27 H 0 1 N N N 19.851 36.424 -6.780  -3.779 3.813  0.649  H27 1NR 53 
1NR H28 H28 H 0 1 N N N 20.988 37.402 -5.913  -5.109 4.828  0.490  H28 1NR 54 
# 
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 
1NR CAY CAX SING N N 1  
1NR CAX CAZ SING N N 2  
1NR CAX CBA SING N N 3  
1NR CAX CAA SING N N 4  
1NR CAA OAC DOUB N N 5  
1NR CAA NAB SING N N 6  
1NR NAB CAD SING N N 7  
1NR CAD CAE SING N N 8  
1NR CAE CAF SING N N 9  
1NR CAF CAK SING N N 10 
1NR CAF CAG SING N N 11 
1NR CAK CAJ SING N N 12 
1NR CAJ NAI SING N N 13 
1NR CAG CAH SING N N 14 
1NR CAH NAI SING N N 15 
1NR NAI C6  SING N N 16 
1NR C6  N1  DOUB Y N 17 
1NR C6  C5  SING Y N 18 
1NR N1  C2  SING Y N 19 
1NR C2  N3  DOUB Y N 20 
1NR N3  C4  SING Y N 21 
1NR C4  CAR SING Y N 22 
1NR C4  C5  DOUB Y N 23 
1NR CAR CAS DOUB Y N 24 
1NR C5  SAT SING Y N 25 
1NR SAT CAS SING Y N 26 
1NR CAS CAU SING N N 27 
1NR CAU OAV DOUB N N 28 
1NR CAU NAW SING N N 29 
1NR CAY H1  SING N N 30 
1NR CAY H2  SING N N 31 
1NR CAY H3  SING N N 32 
1NR CAZ H4  SING N N 33 
1NR CAZ H5  SING N N 34 
1NR CAZ H6  SING N N 35 
1NR CBA H7  SING N N 36 
1NR CBA H8  SING N N 37 
1NR CBA H9  SING N N 38 
1NR NAB H10 SING N N 39 
1NR CAD H11 SING N N 40 
1NR CAD H12 SING N N 41 
1NR CAE H13 SING N N 42 
1NR CAE H14 SING N N 43 
1NR CAF H15 SING N N 44 
1NR CAK H16 SING N N 45 
1NR CAK H17 SING N N 46 
1NR CAJ H18 SING N N 47 
1NR CAJ H19 SING N N 48 
1NR CAG H20 SING N N 49 
1NR CAG H21 SING N N 50 
1NR CAH H22 SING N N 51 
1NR CAH H23 SING N N 52 
1NR C2  H24 SING N N 53 
1NR CAR H25 SING N N 54 
1NR NAW H27 SING N N 55 
1NR NAW H28 SING N N 56 
# 
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 
1NR SMILES           ACDLabs              12.01 "O=C(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C(C)(C)C"                                                                                                
1NR InChI            InChI                1.03  "InChI=1S/C19H27N5O2S/c1-19(2,3)18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(27-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26)" 
1NR InChIKey         InChI                1.03  NSPKBHVNVJWICU-UHFFFAOYSA-N                                                                                                                      
1NR SMILES_CANONICAL CACTVS               3.370 "CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O"                                                                                                
1NR SMILES           CACTVS               3.370 "CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O"                                                                                                
1NR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2"                                                                                              
1NR SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2"                                                                                              
# 
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 
1NR "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide" 
1NR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1NR "Create component" 2013-04-05 RCSB 
1NR "Initial release"  2013-04-24 RCSB 
# 
