data_ATX
# 
_chem_comp.id                                    ATX 
_chem_comp.name                                  (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-ALANYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-25 
_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                        197.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ATX 
_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 
ATX N   N   N 0 1 N N N 19.203 0.381  -9.783  4.378  0.443  -0.516 N   ATX 1  
ATX CA  CA  C 0 1 N N S 19.809 0.315  -8.407  3.177  -0.369 -0.279 CA  ATX 2  
ATX C   C   C 0 1 N N N 21.349 0.188  -8.479  1.996  0.537  -0.042 C   ATX 3  
ATX O   O   O 0 1 N N N 21.933 -0.793 -8.040  2.174  1.712  0.204  O   ATX 4  
ATX CB  CB  C 0 1 N N N 19.116 -0.880 -7.737  3.394  -1.256 0.949  CB  ATX 5  
ATX C5  C5  C 0 1 Y N N 22.098 1.306  -9.070  0.634  -0.001 -0.107 C5  ATX 6  
ATX N4  N4  N 0 1 Y N N 22.126 1.814  -10.318 0.298  -1.246 -0.368 N4  ATX 7  
ATX N3  N3  N 0 1 Y N N 22.967 2.828  -10.354 -0.984 -1.352 -0.338 N3  ATX 8  
ATX C2  C2  C 0 1 Y N N 23.519 3.018  -9.127  -1.512 -0.184 -0.068 C2  ATX 9  
ATX O1  O1  O 0 1 Y N N 22.986 2.052  -8.256  -0.510 0.691  0.083  O1  ATX 10 
ATX C6  C6  C 0 1 N N N 24.532 4.013  -8.586  -2.983 0.120  0.051  C6  ATX 11 
ATX C7  C7  C 0 1 N N N 25.865 3.306  -8.339  -3.590 -0.729 1.170  C7  ATX 12 
ATX C8  C8  C 0 1 N N N 24.035 4.612  -7.281  -3.173 1.603  0.377  C8  ATX 13 
ATX C9  C9  C 0 1 N N N 24.715 5.137  -9.611  -3.680 -0.204 -1.271 C9  ATX 14 
ATX HN1 1HN H 0 1 N N N 19.515 1.211  -10.245 4.576  0.925  0.348  HN1 ATX 15 
ATX HN2 2HN H 0 1 N N N 18.206 0.396  -9.708  5.138  -0.203 -0.669 HN2 ATX 16 
ATX HA  HA  H 0 1 N N N 19.650 1.231  -7.819  2.984  -0.996 -1.150 HA  ATX 17 
ATX HB1 1HB H 0 1 N N N 18.149 -0.558 -7.323  3.586  -0.629 1.820  HB1 ATX 18 
ATX HB2 2HB H 0 1 N N N 19.752 -1.265 -6.926  2.503  -1.858 1.124  HB2 ATX 19 
ATX HB3 3HB H 0 1 N N N 18.950 -1.673 -8.481  4.247  -1.912 0.777  HB3 ATX 20 
ATX H71 1H7 H 0 1 N N N 25.682 2.340  -7.846  -3.094 -0.498 2.112  H71 ATX 21 
ATX H72 2H7 H 0 1 N N N 26.498 3.933  -7.694  -4.654 -0.509 1.256  H72 ATX 22 
ATX H73 3H7 H 0 1 N N N 26.374 3.136  -9.299  -3.455 -1.786 0.938  H73 ATX 23 
ATX H81 1H8 H 0 1 N N N 23.066 5.105  -7.450  -2.740 2.208  -0.420 H81 ATX 24 
ATX H82 2H8 H 0 1 N N N 24.764 5.350  -6.916  -4.237 1.823  0.464  H82 ATX 25 
ATX H83 3H8 H 0 1 N N N 23.915 3.814  -6.533  -2.676 1.835  1.319  H83 ATX 26 
ATX H91 1H9 H 0 1 N N N 23.867 5.136  -10.311 -3.545 -1.261 -1.503 H91 ATX 27 
ATX H92 2H9 H 0 1 N N N 25.651 4.977  -10.167 -4.744 0.016  -1.185 H92 ATX 28 
ATX H93 3H9 H 0 1 N N N 24.759 6.105  -9.090  -3.248 0.401  -2.068 H93 ATX 29 
# 
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 
ATX N  CA  SING N N 1  
ATX N  HN1 SING N N 2  
ATX N  HN2 SING N N 3  
ATX CA C   SING N N 4  
ATX CA CB  SING N N 5  
ATX CA HA  SING N N 6  
ATX C  O   DOUB N N 7  
ATX C  C5  SING N N 8  
ATX CB HB1 SING N N 9  
ATX CB HB2 SING N N 10 
ATX CB HB3 SING N N 11 
ATX C5 N4  DOUB Y N 12 
ATX C5 O1  SING Y N 13 
ATX N4 N3  SING Y N 14 
ATX N3 C2  DOUB Y N 15 
ATX C2 O1  SING Y N 16 
ATX C2 C6  SING N N 17 
ATX C6 C7  SING N N 18 
ATX C6 C8  SING N N 19 
ATX C6 C9  SING N N 20 
ATX C7 H71 SING N N 21 
ATX C7 H72 SING N N 22 
ATX C7 H73 SING N N 23 
ATX C8 H81 SING N N 24 
ATX C8 H82 SING N N 25 
ATX C8 H83 SING N N 26 
ATX C9 H91 SING N N 27 
ATX C9 H92 SING N N 28 
ATX C9 H93 SING N N 29 
# 
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 
ATX SMILES           ACDLabs              10.04 O=C(c1nnc(o1)C(C)(C)C)C(N)C                                                    
ATX InChI            InChI                1.02b InChI=1/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1 
ATX InChIKey         InChI                1.02b PVDZDTVFUVTTDU-YFKPBYRVBR                                                      
ATX SMILES_CANONICAL CACTVS               3.341 C[C@H](N)C(=O)c1oc(nn1)C(C)(C)C                                                
ATX SMILES           CACTVS               3.341 C[CH](N)C(=O)c1oc(nn1)C(C)(C)C                                                 
ATX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)c1nnc(o1)C(C)(C)C)N                                               
ATX SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)c1nnc(o1)C(C)(C)C)N                                                    
# 
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 
ATX "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one 
ATX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one 
# 
