data_PTB
# 
_chem_comp.id                                    PTB 
_chem_comp.name                                  (5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)[(2R)-PYRROLIDIN-2-YL]METHANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-PROLYL-5-TERT-BUTYL-[1,3,4]OXADIAZOLE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        223.272 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PTB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
PTB N   N   N 0 1 N N N 18.660 -0.474 -9.297  -0.718 -0.772 -3.646 N   PTB 1  
PTB CA  CA  C 0 1 N N S 19.250 0.236  -8.111  0.154  -0.320 -2.532 CA  PTB 2  
PTB C   C   C 0 1 N N N 20.739 -0.033 -7.969  -0.672 0.001  -1.314 C   PTB 3  
PTB O   O   O 0 1 N N N 21.174 -1.128 -7.666  -1.826 0.352  -1.440 O   PTB 4  
PTB CB  CB  C 0 1 N N N 18.432 -0.163 -6.882  0.844  0.952  -3.067 CB  PTB 5  
PTB CG  CG  C 0 1 N N N 17.100 -0.642 -7.409  0.805  0.814  -4.603 CG  PTB 6  
PTB CD  CD  C 0 1 N N N 17.336 -1.044 -8.859  0.094  -0.530 -4.867 CD  PTB 7  
PTB C2  C2  C 0 1 Y N N 21.596 1.118  -8.191  -0.081 -0.108 0.022  C2  PTB 8  
PTB N3  N3  N 0 1 Y N N 21.296 2.355  -8.629  1.150  -0.475 0.303  N3  PTB 9  
PTB N4  N4  N 0 1 Y N N 22.394 3.079  -8.665  1.317  -0.451 1.579  N4  PTB 10 
PTB C5  C5  C 0 1 Y N N 23.451 2.336  -8.250  0.202  -0.080 2.157  C5  PTB 11 
PTB O1  O1  O 0 1 Y N N 22.987 1.041  -7.928  -0.699 0.147  1.195  O1  PTB 12 
PTB C6  C6  C 0 1 N N N 24.908 2.667  -8.099  -0.022 0.070  3.640  C6  PTB 13 
PTB C7  C7  C 0 1 N N N 25.038 3.983  -7.334  0.951  1.108  4.201  C7  PTB 14 
PTB C8  C8  C 0 1 N N N 25.529 2.820  -9.482  0.211  -1.274 4.330  C8  PTB 15 
PTB C9  C9  C 0 1 N N N 25.615 1.547  -7.338  -1.459 0.529  3.894  C9  PTB 16 
PTB HN  HN  H 0 1 N N N 19.285 -1.174 -9.695  -0.815 -1.772 -3.555 HN  PTB 17 
PTB HA  HA  H 0 1 N N N 19.186 1.341  -8.242  0.895  -1.084 -2.296 HA  PTB 18 
PTB HB1 1HB H 0 1 N N N 18.945 -0.905 -6.227  0.296  1.840  -2.753 HB1 PTB 19 
PTB HB2 2HB H 0 1 N N N 18.344 0.648  -6.122  1.876  0.998  -2.718 HB2 PTB 20 
PTB HG1 1HG H 0 1 N N N 16.644 -1.452 -6.792  0.238  1.635  -5.042 HG1 PTB 21 
PTB HG2 2HG H 0 1 N N N 16.279 0.102  -7.283  1.817  0.793  -5.007 HG2 PTB 22 
PTB HD1 1HD H 0 1 N N N 16.496 -0.745 -9.529  -0.548 -0.454 -5.744 HD1 PTB 23 
PTB HD2 2HD H 0 1 N N N 17.269 -2.146 -9.015  0.825  -1.327 -4.999 HD2 PTB 24 
PTB H71 1H7 H 0 1 N N N 26.119 4.228  -7.221  0.788  1.217  5.273  H71 PTB 25 
PTB H72 2H7 H 0 1 N N N 24.460 4.810  -7.808  1.975  0.780  4.020  H72 PTB 26 
PTB H73 3H7 H 0 1 N N N 24.502 3.961  -6.356  0.784  2.066  3.709  H73 PTB 27 
PTB H81 1H8 H 0 1 N N N 26.610 3.065  -9.369  1.235  -1.602 4.150  H81 PTB 28 
PTB H82 2H8 H 0 1 N N N 25.361 1.923  -10.123 0.049  -1.166 5.403  H82 PTB 29 
PTB H83 3H8 H 0 1 N N N 24.987 3.565  -10.110 -0.482 -2.014 3.931  H83 PTB 30 
PTB H91 1H9 H 0 1 N N N 26.696 1.792  -7.225  -1.626 1.488  3.402  H91 PTB 31 
PTB H92 2H9 H 0 1 N N N 25.129 1.334  -6.357  -2.153 -0.209 3.494  H92 PTB 32 
PTB H93 3H9 H 0 1 N N N 25.458 0.551  -7.814  -1.622 0.638  4.966  H93 PTB 33 
# 
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 
PTB N  CA  SING N N 1  
PTB N  CD  SING N N 2  
PTB N  HN  SING N N 3  
PTB CA C   SING N N 4  
PTB CA CB  SING N N 5  
PTB CA HA  SING N N 6  
PTB C  O   DOUB N N 7  
PTB C  C2  SING N N 8  
PTB CB CG  SING N N 9  
PTB CB HB1 SING N N 10 
PTB CB HB2 SING N N 11 
PTB CG CD  SING N N 12 
PTB CG HG1 SING N N 13 
PTB CG HG2 SING N N 14 
PTB CD HD1 SING N N 15 
PTB CD HD2 SING N N 16 
PTB C2 N3  DOUB Y N 17 
PTB C2 O1  SING Y N 18 
PTB N3 N4  SING Y N 19 
PTB N4 C5  DOUB Y N 20 
PTB C5 O1  SING Y N 21 
PTB C5 C6  SING N N 22 
PTB C6 C7  SING N N 23 
PTB C6 C8  SING N N 24 
PTB C6 C9  SING N N 25 
PTB C7 H71 SING N N 26 
PTB C7 H72 SING N N 27 
PTB C7 H73 SING N N 28 
PTB C8 H81 SING N N 29 
PTB C8 H82 SING N N 30 
PTB C8 H83 SING N N 31 
PTB C9 H91 SING N N 32 
PTB C9 H92 SING N N 33 
PTB C9 H93 SING N N 34 
# 
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 
PTB SMILES           ACDLabs              10.04 O=C(c1nnc(o1)C(C)(C)C)C2NCCC2                                                                
PTB InChI            InChI                1.02b InChI=1/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1 
PTB InChIKey         InChI                1.02b YUKGJYBQODPVBL-ZETCQYMHBO                                                                    
PTB SMILES_CANONICAL CACTVS               3.341 CC(C)(C)c1oc(nn1)C(=O)[C@@H]2CCCN2                                                           
PTB SMILES           CACTVS               3.341 CC(C)(C)c1oc(nn1)C(=O)[CH]2CCCN2                                                             
PTB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1nnc(o1)C(=O)[C@@H]2CCCN2                                                           
PTB SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1nnc(o1)C(=O)C2CCCN2                                                                
# 
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 
PTB "SYSTEMATIC NAME" ACDLabs              10.04 (5-tert-butyl-1,3,4-oxadiazol-2-yl)[(2S)-pyrrolidin-2-yl]methanone  
PTB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5-tert-butyl-1,3,4-oxadiazol-2-yl)-[(2S)-pyrrolidin-2-yl]methanone 
# 
