data_STX
# 
_chem_comp.id                                    STX 
_chem_comp.name                                  1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE 
_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-SARCOSINYL-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                     STX 
_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        1X2B 
_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 
STX N   N   N 0 1 N N N 18.424 -0.334 -9.028  4.264  0.333  -0.016 N   STX 1  
STX CA  CA  C 0 1 N N N 19.258 0.383  -7.990  3.020  -0.449 -0.008 CA  STX 2  
STX C   C   C 0 1 N N N 20.731 -0.043 -8.046  1.839  0.487  -0.012 C   STX 3  
STX O   O   O 0 1 N N N 21.087 -1.161 -7.709  2.015  1.687  -0.021 O   STX 4  
STX CD  CD  C 0 1 N N N 17.095 -0.644 -8.397  5.370  -0.634 -0.012 CD  STX 5  
STX C5  C5  C 0 1 Y N N 21.689 0.968  -8.501  0.475  -0.053 -0.005 C5  STX 6  
STX N4  N4  N 0 1 Y N N 21.668 1.797  -9.572  0.140  -1.325 -0.001 N4  STX 7  
STX N3  N3  N 0 1 Y N N 22.754 2.537  -9.568  -1.143 -1.423 0.008  N3  STX 8  
STX C2  C2  C 0 1 Y N N 23.522 2.219  -8.500  -1.672 -0.225 0.001  C2  STX 9  
STX O1  O1  O 0 1 Y N N 22.875 1.201  -7.771  -0.669 0.663  -0.008 O1  STX 10 
STX C6  C6  C 0 1 N N N 24.847 2.739  -8.006  -3.144 0.097  0.003  C6  STX 11 
STX C7  C7  C 0 1 N N N 25.659 3.295  -9.182  -3.793 -0.490 1.257  C7  STX 12 
STX C8  C8  C 0 1 N N N 25.640 1.612  -7.332  -3.334 1.615  -0.007 C8  STX 13 
STX C9  C9  C 0 1 N N N 24.558 3.860  -7.017  -3.800 -0.506 -1.241 C9  STX 14 
STX HN  HN  H 0 1 N N N 18.877 -1.179 -9.312  4.304  0.823  0.865  HN  STX 15 
STX HA1 1HA H 0 1 N N N 18.864 0.124  -6.996  2.984  -1.083 -0.893 HA1 STX 16 
STX HA2 2HA H 0 1 N N N 19.197 1.466  -8.176  2.987  -1.071 0.887  HA2 STX 17 
STX HD1 1HD H 0 1 N N N 16.716 -1.599 -8.791  6.320  -0.099 -0.017 HD1 STX 18 
STX HD2 2HD H 0 1 N N N 16.381 0.159  -8.632  5.307  -1.254 0.883  HD2 STX 19 
STX HD3 3HD H 0 1 N N N 17.215 -0.720 -7.306  5.303  -1.266 -0.897 HD3 STX 20 
STX H71 1H7 H 0 1 N N N 26.465 2.591  -9.436  -3.326 -0.060 2.143  H71 STX 21 
STX H72 2H7 H 0 1 N N N 26.095 4.265  -8.900  -4.858 -0.257 1.259  H72 STX 22 
STX H73 3H7 H 0 1 N N N 25.000 3.428  -10.053 -3.658 -1.572 1.264  H73 STX 23 
STX H81 1H8 H 0 1 N N N 25.060 1.210  -6.488  -2.872 2.034  -0.901 H81 STX 24 
STX H82 2H8 H 0 1 N N N 26.598 2.007  -6.964  -4.399 1.848  -0.006 H82 STX 25 
STX H83 3H8 H 0 1 N N N 25.830 0.810  -8.061  -2.867 2.046  0.879  H83 STX 26 
STX H91 1H9 H 0 1 N N N 23.606 4.345  -7.281  -3.664 -1.588 -1.234 H91 STX 27 
STX H92 2H9 H 0 1 N N N 25.370 4.601  -7.055  -4.864 -0.274 -1.240 H92 STX 28 
STX H93 3H9 H 0 1 N N N 24.488 3.444  -6.001  -3.337 -0.088 -2.135 H93 STX 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 
STX N  CA  SING N N 1  
STX N  CD  SING N N 2  
STX N  HN  SING N N 3  
STX CA C   SING N N 4  
STX CA HA1 SING N N 5  
STX CA HA2 SING N N 6  
STX C  O   DOUB N N 7  
STX C  C5  SING N N 8  
STX CD HD1 SING N N 9  
STX CD HD2 SING N N 10 
STX CD HD3 SING N N 11 
STX C5 N4  DOUB Y N 12 
STX C5 O1  SING Y N 13 
STX N4 N3  SING Y N 14 
STX N3 C2  DOUB Y N 15 
STX C2 O1  SING Y N 16 
STX C2 C6  SING N N 17 
STX C6 C7  SING N N 18 
STX C6 C8  SING N N 19 
STX C6 C9  SING N N 20 
STX C7 H71 SING N N 21 
STX C7 H72 SING N N 22 
STX C7 H73 SING N N 23 
STX C8 H81 SING N N 24 
STX C8 H82 SING N N 25 
STX C8 H83 SING N N 26 
STX C9 H91 SING N N 27 
STX C9 H92 SING N N 28 
STX 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 
STX SMILES           ACDLabs              10.04 O=C(c1nnc(o1)C(C)(C)C)CNC                                            
STX InChI            InChI                1.02b InChI=1/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3 
STX InChIKey         InChI                1.02b CLBJJWUUSJAAPJ-UHFFFAOYAQ                                            
STX SMILES_CANONICAL CACTVS               3.341 CNCC(=O)c1oc(nn1)C(C)(C)C                                            
STX SMILES           CACTVS               3.341 CNCC(=O)c1oc(nn1)C(C)(C)C                                            
STX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1nnc(o1)C(=O)CNC                                            
STX SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1nnc(o1)C(=O)CNC                                            
# 
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 
STX "SYSTEMATIC NAME" ACDLabs              10.04 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone 
STX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-methylamino-ethanone  
# 
