data_1QA
# 
_chem_comp.id                                    1QA 
_chem_comp.name                                  "(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-25 
_chem_comp.pdbx_modified_date                    2013-05-10 
_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                        394.404 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1QA 
_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        4KBZ 
_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 
1QA C1  C1  C 0 1 Y N N -9.637  21.767 -2.272  -5.881 0.694  -0.301 C1  INH 1  
1QA C2  C2  C 0 1 Y N N -8.415  22.346 -2.658  -5.483 2.022  -0.096 C2  INH 2  
1QA C3  C3  C 0 1 Y N N -8.247  22.769 -4.032  -4.157 2.289  0.256  C3  INH 3  
1QA C7  C7  C 0 1 Y N N -11.548 21.919 -5.630  -2.610 -1.016 0.380  C7  INH 4  
1QA C9  C9  C 0 1 Y N N -12.669 22.021 -7.583  -0.604 -1.884 0.821  C9  INH 5  
1QA C10 C10 C 0 1 Y N N -13.642 21.440 -6.818  -1.199 -3.057 0.569  C10 INH 6  
1QA C12 C12 C 0 1 N N N -12.861 22.352 -9.060  0.852  -1.790 1.198  C12 INH 7  
1QA C13 C13 C 0 1 N N N -14.133 23.134 -9.418  1.558  -0.859 0.247  C13 INH 8  
1QA C15 C15 C 0 1 N N S -15.733 21.260 -10.013 3.564  0.284  -0.533 C15 INH 9  
1QA C16 C16 C 0 1 N N N -16.478 21.131 -11.402 3.984  -0.478 -1.763 C16 INH 10 
1QA O17 O17 O 0 1 N N N -17.289 20.254 -11.673 4.635  0.152  -2.753 O17 INH 11 
1QA C19 C19 C 0 1 Y N N -16.692 20.775 -8.849  4.782  0.861  0.141  C19 INH 12 
1QA C20 C20 C 0 1 Y N N -17.353 21.771 -8.002  5.573  0.060  0.944  C20 INH 13 
1QA C21 C21 C 0 1 Y N N -18.224 21.375 -6.932  6.690  0.590  1.562  C21 INH 14 
1QA C22 C22 C 0 1 Y N N -18.455 19.975 -6.683  7.017  1.920  1.377  C22 INH 15 
1QA C24 C24 C 0 1 Y N N -16.944 19.363 -8.573  5.112  2.190  -0.048 C24 INH 16 
1QA C27 C27 C 0 1 N N N -7.396  22.503 -1.709  -6.423 3.092  -0.247 C27 INH 17 
1QA N4  N4  N 0 1 Y N N -9.265  22.614 -4.948  -3.288 1.313  0.396  N4  INH 18 
1QA C5  C5  C 0 1 Y N N -10.500 22.046 -4.615  -3.626 0.041  0.210  C5  INH 19 
1QA C6  C6  C 0 1 Y N N -10.688 21.601 -3.199  -4.938 -0.308 -0.140 C6  INH 20 
1QA N8  N8  N 0 1 Y N N -11.485 22.298 -6.940  -1.365 -0.822 0.711  N8  INH 21 
1QA S11 S11 S 0 1 Y N N -13.083 21.220 -5.223  -2.888 -2.743 0.173  S11 INH 22 
1QA N14 N14 N 0 1 N N N -15.291 22.667 -9.805  2.877  -0.621 0.392  N14 INH 23 
1QA O18 O18 O 0 1 N N N -16.131 22.107 -12.308 3.736  -1.657 -1.857 O18 INH 24 
1QA C23 C23 C 0 1 Y N N -17.820 18.971 -7.497  6.226  2.721  0.574  C23 INH 25 
1QA O25 O25 O 0 1 N N N -14.126 24.336 -9.345  0.941  -0.325 -0.649 O25 INH 26 
1QA O26 O26 O 0 1 N N N -11.814 21.035 -2.705  -5.278 -1.610 -0.322 O26 INH 27 
1QA N28 N28 N 0 1 N N N -6.567  22.651 -0.923  -7.169 3.941  -0.366 N28 INH 28 
1QA H1  H1  H 0 1 N N N -9.773  21.444 -1.250  -6.899 0.457  -0.574 H1  INH 29 
1QA H2  H2  H 0 1 N N N -7.312  23.212 -4.343  -3.843 3.310  0.416  H2  INH 30 
1QA H3  H3  H 0 1 N N N -14.623 21.161 -7.173  -0.729 -4.028 0.611  H3  INH 31 
1QA H4  H4  H 0 1 N N N -12.882 21.404 -9.617  0.940  -1.407 2.215  H4  INH 32 
1QA H5  H5  H 0 1 N N N -11.997 22.949 -9.386  1.306  -2.780 1.143  H5  INH 33 
1QA H6  H6  H 0 1 N N N -14.854 20.600 -10.031 2.890  1.092  -0.818 H6  INH 34 
1QA H7  H7  H 0 1 N N N -17.603 20.376 -12.561 4.884  -0.379 -3.522 H7  INH 35 
1QA H8  H8  H 0 1 N N N -17.182 22.821 -8.186  5.317  -0.979 1.088  H8  INH 36 
1QA H9  H9  H 0 1 N N N -18.703 22.122 -6.317  7.307  -0.036 2.189  H9  INH 37 
1QA H10 H10 H 0 1 N N N -19.110 19.676 -5.878  7.890  2.334  1.860  H10 INH 38 
1QA H11 H11 H 0 1 N N N -16.470 18.606 -9.180  4.497  2.815  -0.678 H11 INH 39 
1QA H12 H12 H 0 1 N N N -15.987 23.361 -9.990  3.371  -1.049 1.109  H12 INH 40 
1QA H13 H13 H 0 1 N N N -18.000 17.924 -7.301  6.484  3.760  0.427  H13 INH 41 
1QA H14 H14 H 0 1 N N N -11.693 20.840 -1.783  -5.587 -2.052 0.480  H14 INH 42 
# 
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 
1QA O18 C16 DOUB N N 1  
1QA O17 C16 SING N N 2  
1QA C16 C15 SING N N 3  
1QA C15 N14 SING N N 4  
1QA C15 C19 SING N N 5  
1QA N14 C13 SING N N 6  
1QA C13 O25 DOUB N N 7  
1QA C13 C12 SING N N 8  
1QA C12 C9  SING N N 9  
1QA C19 C24 DOUB Y N 10 
1QA C19 C20 SING Y N 11 
1QA C24 C23 SING Y N 12 
1QA C20 C21 DOUB Y N 13 
1QA C9  N8  SING Y N 14 
1QA C9  C10 DOUB Y N 15 
1QA C23 C22 DOUB Y N 16 
1QA N8  C7  DOUB Y N 17 
1QA C21 C22 SING Y N 18 
1QA C10 S11 SING Y N 19 
1QA C7  S11 SING Y N 20 
1QA C7  C5  SING N N 21 
1QA N4  C5  DOUB Y N 22 
1QA N4  C3  SING Y N 23 
1QA C5  C6  SING Y N 24 
1QA C3  C2  DOUB Y N 25 
1QA C6  O26 SING N N 26 
1QA C6  C1  DOUB Y N 27 
1QA C2  C1  SING Y N 28 
1QA C2  C27 SING N N 29 
1QA C27 N28 TRIP N N 30 
1QA C1  H1  SING N N 31 
1QA C3  H2  SING N N 32 
1QA C10 H3  SING N N 33 
1QA C12 H4  SING N N 34 
1QA C12 H5  SING N N 35 
1QA C15 H6  SING N N 36 
1QA O17 H7  SING N N 37 
1QA C20 H8  SING N N 38 
1QA C21 H9  SING N N 39 
1QA C22 H10 SING N N 40 
1QA C24 H11 SING N N 41 
1QA N14 H12 SING N N 42 
1QA C23 H13 SING N N 43 
1QA O26 H14 SING N N 44 
# 
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 
1QA SMILES           ACDLabs              12.01 "O=C(O)C(c1ccccc1)NC(=O)Cc2nc(sc2)c3ncc(C#N)cc3O"                                                                                                              
1QA InChI            InChI                1.03  "InChI=1S/C19H14N4O4S/c20-8-11-6-14(24)17(21-9-11)18-22-13(10-28-18)7-15(25)23-16(19(26)27)12-4-2-1-3-5-12/h1-6,9-10,16,24H,7H2,(H,23,25)(H,26,27)/t16-/m0/s1" 
1QA InChIKey         InChI                1.03  KPGRSPXHOOAVBE-INIZCTEOSA-N                                                                                                                                    
1QA SMILES_CANONICAL CACTVS               3.370 "OC(=O)[C@@H](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3"                                                                                                         
1QA SMILES           CACTVS               3.370 "OC(=O)[CH](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3"                                                                                                           
1QA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@@H](C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O"                                                                                                     
1QA SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O"                                                                                                          
# 
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 
1QA "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid"         
1QA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[2-[2-(5-cyano-3-oxidanyl-pyridin-2-yl)-1,3-thiazol-4-yl]ethanoylamino]-2-phenyl-ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1QA "Create component" 2013-04-25 RCSB 
1QA "Initial release"  2013-05-15 RCSB 
# 
