data_UKW
# 
_chem_comp.id                                    UKW 
_chem_comp.name                                  "4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-10-14 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        260.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UKW 
_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        3P3G 
_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 
UKW O01  O01  O 0 1 N N N 29.439 2.977  -7.622  2.480  -2.119 -0.009 O01  UKW 1  
UKW C02  C02  C 0 1 N N N 30.400 2.448  -8.186  3.008  -1.047 -0.184 C02  UKW 2  
UKW N03  N03  N 0 1 N N N 30.215 1.243  -8.929  4.343  -0.973 -0.353 N03  UKW 3  
UKW O04  O04  O 0 1 N N N 29.019 0.689  -8.943  5.017  -1.987 -0.330 O04  UKW 4  
UKW C05  C05  C 0 1 N N S 31.673 3.243  -8.257  2.173  0.207  -0.219 C05  UKW 5  
UKW N06  N06  N 0 1 N N N 32.699 2.526  -8.998  0.763  -0.139 -0.018 N06  UKW 6  
UKW C07  C07  C 0 1 N N N 33.646 1.661  -8.318  -0.204 0.673  -0.491 C07  UKW 7  
UKW O08  O08  O 0 1 N N N 33.565 1.422  -7.123  0.094  1.691  -1.084 O08  UKW 8  
UKW C09  C09  C 0 1 Y N N 34.841 1.239  -9.127  -1.624 0.324  -0.288 C09  UKW 9  
UKW C10  C10  C 0 1 Y N N 35.484 -0.006 -8.889  -2.627 1.165  -0.778 C10  UKW 10 
UKW C11  C11  C 0 1 Y N N 36.685 -0.335 -9.666  -3.951 0.840  -0.589 C11  UKW 11 
UKW C12  C12  C 0 1 Y N N 37.192 0.582  -10.630 -4.292 -0.330 0.093  C12  UKW 12 
UKW C13  C13  C 0 1 Y N N 36.545 1.838  -10.847 -3.290 -1.171 0.583  C13  UKW 13 
UKW C14  C14  C 0 1 Y N N 35.350 2.164  -10.092 -1.966 -0.850 0.389  C14  UKW 14 
UKW C15  C15  C 0 1 N N N 38.371 0.318  -11.385 -5.670 -0.668 0.290  C15  UKW 15 
UKW C16  C16  C 0 1 N N N 39.373 0.092  -12.024 -6.799 -0.945 0.451  C16  UKW 16 
UKW C25  C25  C 0 1 N N R 31.507 4.696  -8.702  2.629  1.155  0.891  C25  UKW 17 
UKW C26  C26  C 0 1 N N N 32.877 5.410  -8.690  4.101  1.516  0.681  C26  UKW 18 
UKW O27  O27  O 0 1 N N N 30.933 4.693  -10.013 1.837  2.344  0.858  O27  UKW 19 
UKW H05  H05  H 0 1 N N N 32.019 3.342  -7.217  2.293  0.696  -1.186 H05  UKW 20 
UKW HN06 HN06 H 0 0 N N N 32.753 2.631  -9.991  0.526  -0.951 0.455  HN06 UKW 21 
UKW H10  H10  H 0 1 N N N 35.097 -0.695 -8.153  -2.363 2.070  -1.304 H10  UKW 22 
UKW H11  H11  H 0 1 N N N 37.187 -1.278 -9.506  -4.726 1.491  -0.967 H11  UKW 23 
UKW H13  H13  H 0 1 N N N 36.942 2.538  -11.567 -3.554 -2.076 1.111  H13  UKW 24 
UKW H14  H14  H 0 1 N N N 34.845 3.104  -10.258 -1.191 -1.500 0.768  H14  UKW 25 
UKW H16  H16  H 0 1 N N N 40.251 -0.106 -12.584 -7.809 -1.193 0.595  H16  UKW 26 
UKW H25  H25  H 0 1 N N N 30.845 5.242  -8.014  2.509  0.666  1.858  H25  UKW 27 
UKW H26  H26  H 0 1 N N N 32.750 6.454  -9.011  4.221  2.005  -0.285 H26  UKW 28 
UKW H26A H26A H 0 0 N N N 33.293 5.388  -7.672  4.426  2.192  1.473  H26A UKW 29 
UKW H26B H26B H 0 0 N N N 33.564 4.896  -9.378  4.705  0.609  0.707  H26B UKW 30 
UKW HO27 HO27 H 0 0 N N N 30.820 5.588  -10.312 0.891  2.191  0.985  HO27 UKW 31 
# 
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 
UKW C02 O01  DOUB N N 1  
UKW N03 C02  SING N N 2  
UKW C05 C02  SING N N 3  
UKW O04 N03  DOUB N N 4  
UKW N06 C05  SING N N 5  
UKW C25 C05  SING N N 6  
UKW C05 H05  SING N N 7  
UKW N06 C07  SING N N 8  
UKW N06 HN06 SING N N 9  
UKW C09 C07  SING N N 10 
UKW C07 O08  DOUB N N 11 
UKW C14 C09  DOUB Y N 12 
UKW C09 C10  SING Y N 13 
UKW C11 C10  DOUB Y N 14 
UKW C10 H10  SING N N 15 
UKW C12 C11  SING Y N 16 
UKW C11 H11  SING N N 17 
UKW C15 C12  SING N N 18 
UKW C13 C12  DOUB Y N 19 
UKW C13 C14  SING Y N 20 
UKW C13 H13  SING N N 21 
UKW C14 H14  SING N N 22 
UKW C16 C15  TRIP N N 23 
UKW C16 H16  SING N N 24 
UKW O27 C25  SING N N 25 
UKW C25 C26  SING N N 26 
UKW C25 H25  SING N N 27 
UKW C26 H26  SING N N 28 
UKW C26 H26A SING N N 29 
UKW C26 H26B SING N N 30 
UKW O27 HO27 SING N N 31 
# 
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 
UKW SMILES           ACDLabs              12.01 "O=C(NC(C(=O)N=O)C(O)C)c1ccc(C#C)cc1"                                                                              
UKW SMILES_CANONICAL CACTVS               3.370 "C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#C)C(=O)N=O"                                                                     
UKW SMILES           CACTVS               3.370 "C[CH](O)[CH](NC(=O)c1ccc(cc1)C#C)C(=O)N=O"                                                                        
UKW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O"                                                                     
UKW SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O"                                                                              
UKW InChI            InChI                1.03  "InChI=1S/C13H12N2O4/c1-3-9-4-6-10(7-5-9)12(17)14-11(8(2)16)13(18)15-19/h1,4-8,11,16H,2H3,(H,14,17)/t8-,11+/m1/s1" 
UKW InChIKey         InChI                1.03  JJXZDQZGPLQGCP-KCJUWKMLSA-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 
UKW "SYSTEMATIC NAME" ACDLabs              12.01 "4-ethynyl-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide"  
UKW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-ethynyl-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxo-butan-2-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UKW "Create component"     2010-10-14 RCSB 
UKW "Modify aromatic_flag" 2011-06-04 RCSB 
UKW "Modify descriptor"    2011-06-04 RCSB 
# 
