data_E37
# 
_chem_comp.id                                    E37 
_chem_comp.name                                  "N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-05-04 
_chem_comp.pdbx_modified_date                    2012-06-15 
_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                        408.470 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E37 
_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        4EFS 
_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 
E37 O1  O1  O 0 1 N N N -10.893 -29.339 1.752  4.511  2.466  -1.711 O1  E37 1  
E37 C6  C6  C 0 1 N N N -10.201 -28.548 2.338  5.336  2.107  -0.898 C6  E37 2  
E37 N1  N1  N 0 1 N N N -9.396  -29.036 3.406  6.557  2.679  -0.879 N1  E37 3  
E37 C7  C7  C 0 1 N N S -10.186 -27.072 1.968  4.995  1.027  0.095  C7  E37 4  
E37 C8  C8  C 0 1 N N N -10.237 -26.843 0.490  5.952  -0.153 -0.085 C8  E37 5  
E37 C9  C9  C 0 1 N N N -10.333 -25.364 0.222  5.687  -1.196 1.002  C9  E37 6  
E37 C10 C10 C 0 1 N N N -8.986  -24.691 0.158  6.630  -2.358 0.825  C10 E37 7  
E37 O4E O4E O 0 1 N N N -9.096  -23.475 0.360  6.580  -3.399 1.670  O4E E37 8  
E37 O4  O4  O 0 1 N N N -8.103  -25.508 -0.070 7.432  -2.352 -0.079 O4  E37 9  
E37 N2  N2  N 0 1 N N N -8.992  -26.417 2.453  3.618  0.577  -0.127 N2  E37 10 
E37 C11 C11 C 0 1 N N N -9.082  -25.623 3.629  2.592  1.242  0.440  C11 E37 11 
E37 O2  O2  O 0 1 N N N -10.141 -25.556 4.193  2.809  2.216  1.135  O2  E37 12 
E37 C27 C27 C 0 1 Y N N -7.860  -24.957 4.205  1.206  0.789  0.216  C27 E37 13 
E37 C28 C28 C 0 1 Y N N -6.588  -25.374 3.849  0.957  -0.334 -0.578 C28 E37 14 
E37 C15 C15 C 0 1 Y N N -5.476  -24.772 4.429  -0.326 -0.754 -0.785 C15 E37 15 
E37 C16 C16 C 0 1 Y N N -5.633  -23.742 5.335  -1.391 -0.060 -0.202 C16 E37 16 
E37 C17 C17 C 0 1 Y N N -6.900  -23.364 5.728  -1.142 1.063  0.593  C17 E37 17 
E37 C14 C14 C 0 1 Y N N -8.005  -23.960 5.147  0.141  1.479  0.804  C14 E37 18 
E37 C18 C18 C 0 1 Y N N -4.537  -23.204 5.976  -2.777 -0.514 -0.425 C18 E37 19 
E37 C19 C19 C 0 1 Y N N -3.218  -23.651 5.782  -3.880 0.077  0.079  C19 E37 20 
E37 C20 C20 C 0 1 Y N N -2.216  -22.865 6.808  -5.063 -0.553 -0.286 C20 E37 21 
E37 C29 C29 C 0 1 Y N N -2.961  -22.011 7.633  -4.900 -1.633 -1.074 C29 E37 22 
E37 S7  S7  S 0 1 Y N N -4.567  -22.123 7.222  -3.246 -1.902 -1.396 S7  E37 23 
E37 C21 C21 C 0 1 Y N N -0.721  -23.083 6.870  -6.397 -0.075 0.155  C21 E37 24 
E37 C22 C22 C 0 1 Y N N 0.035   -22.232 7.594  -7.549 -0.750 -0.245 C22 E37 25 
E37 C23 C23 C 0 1 Y N N 1.421   -22.489 7.645  -8.786 -0.301 0.169  C23 E37 26 
E37 C24 C24 C 0 1 Y N N 1.943   -23.626 6.948  -8.885 0.816  0.979  C24 E37 27 
E37 C25 C25 C 0 1 Y N N 1.058   -24.470 6.240  -7.745 1.489  1.379  C25 E37 28 
E37 C26 C26 C 0 1 Y N N -0.249  -24.133 6.255  -6.501 1.046  0.976  C26 E37 29 
E37 H1  H1  H 0 1 N N N -9.419  -30.006 3.646  6.775  3.377  -1.516 H1  E37 30 
E37 H2  H2  H 0 1 N N N -8.808  -28.408 3.916  7.217  2.392  -0.229 H2  E37 31 
E37 H3  H3  H 0 1 N N N -11.067 -26.597 2.424  5.090  1.420  1.107  H3  E37 32 
E37 H4  H4  H 0 1 N N N -11.117 -27.351 0.069  5.794  -0.602 -1.066 H4  E37 33 
E37 H5  H5  H 0 1 N N N -9.325  -27.243 0.024  6.981  0.199  -0.008 H5  E37 34 
E37 H6  H6  H 0 1 N N N -10.920 -24.899 1.028  5.845  -0.747 1.983  H6  E37 35 
E37 H7  H7  H 0 1 N N N -10.846 -25.214 -0.739 4.659  -1.548 0.925  H7  E37 36 
E37 H8  H8  H 0 1 N N N -8.238  -23.069 0.325  7.204  -4.121 1.516  H8  E37 37 
E37 H9  H9  H 0 1 N N N -8.122  -26.520 1.972  3.445  -0.200 -0.681 H9  E37 38 
E37 H10 H10 H 0 1 N N N -6.460  -26.164 3.124  1.779  -0.870 -1.029 H10 E37 39 
E37 H11 H11 H 0 1 N N N -4.484  -25.112 4.169  -0.518 -1.622 -1.398 H11 E37 40 
E37 H12 H12 H 0 1 N N N -7.029  -22.606 6.486  -1.965 1.599  1.042  H12 E37 41 
E37 H13 H13 H 0 1 N N N -8.995  -23.640 5.435  0.334  2.344  1.421  H13 E37 42 
E37 H14 H14 H 0 1 N N N -2.913  -24.399 5.065  -3.846 0.955  0.707  H14 E37 43 
E37 H15 H15 H 0 1 N N N -2.556  -21.381 8.411  -5.706 -2.244 -1.453 H15 E37 44 
E37 H16 H16 H 0 1 N N N -0.402  -21.391 8.112  -7.473 -1.622 -0.878 H16 E37 45 
E37 H17 H17 H 0 1 N N N 2.079   -21.838 8.201  -9.680 -0.823 -0.140 H17 E37 46 
E37 H18 H18 H 0 1 N N N 3.002   -23.836 6.963  -9.855 1.163  1.301  H18 E37 47 
E37 H19 H19 H 0 1 N N N 1.411   -25.343 5.712  -7.827 2.358  2.015  H19 E37 48 
E37 H20 H20 H 0 1 N N N -0.944  -24.769 5.728  -5.611 1.573  1.288  H20 E37 49 
# 
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 
E37 O4  C10 DOUB N N 1  
E37 C10 C9  SING N N 2  
E37 C10 O4E SING N N 3  
E37 C9  C8  SING N N 4  
E37 C8  C7  SING N N 5  
E37 O1  C6  DOUB N N 6  
E37 C7  C6  SING N N 7  
E37 C7  N2  SING N N 8  
E37 C6  N1  SING N N 9  
E37 N2  C11 SING N N 10 
E37 C11 O2  DOUB N N 11 
E37 C11 C27 SING N N 12 
E37 C28 C27 DOUB Y N 13 
E37 C28 C15 SING Y N 14 
E37 C27 C14 SING Y N 15 
E37 C15 C16 DOUB Y N 16 
E37 C14 C17 DOUB Y N 17 
E37 C16 C17 SING Y N 18 
E37 C16 C18 SING N N 19 
E37 C19 C18 DOUB Y N 20 
E37 C19 C20 SING Y N 21 
E37 C18 S7  SING Y N 22 
E37 C25 C26 DOUB Y N 23 
E37 C25 C24 SING Y N 24 
E37 C26 C21 SING Y N 25 
E37 C20 C21 SING N N 26 
E37 C20 C29 DOUB Y N 27 
E37 C21 C22 DOUB Y N 28 
E37 C24 C23 DOUB Y N 29 
E37 S7  C29 SING Y N 30 
E37 C22 C23 SING Y N 31 
E37 N1  H1  SING N N 32 
E37 N1  H2  SING N N 33 
E37 C7  H3  SING N N 34 
E37 C8  H4  SING N N 35 
E37 C8  H5  SING N N 36 
E37 C9  H6  SING N N 37 
E37 C9  H7  SING N N 38 
E37 O4E H8  SING N N 39 
E37 N2  H9  SING N N 40 
E37 C28 H10 SING N N 41 
E37 C15 H11 SING N N 42 
E37 C17 H12 SING N N 43 
E37 C14 H13 SING N N 44 
E37 C19 H14 SING N N 45 
E37 C29 H15 SING N N 46 
E37 C22 H16 SING N N 47 
E37 C23 H17 SING N N 48 
E37 C24 H18 SING N N 49 
E37 C25 H19 SING N N 50 
E37 C26 H20 SING N N 51 
# 
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 
E37 SMILES           ACDLabs              12.01 "O=C(O)CCC(C(=O)N)NC(=O)c3ccc(c2scc(c1ccccc1)c2)cc3"                                                                                                                          
E37 InChI            InChI                1.03  "InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1" 
E37 InChIKey         InChI                1.03  ADDJDJQFPKUMAF-SFHVURJKSA-N                                                                                                                                                   
E37 SMILES_CANONICAL CACTVS               3.370 "NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3"                                                                                                                      
E37 SMILES           CACTVS               3.370 "NC(=O)[CH](CCC(O)=O)NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3"                                                                                                                       
E37 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(sc2)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N"                                                                                                                   
E37 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(sc2)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)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 
E37 "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine"                                      
E37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-5-azanyl-5-oxidanylidene-4-[[4-(4-phenylthiophen-2-yl)phenyl]carbonylamino]pentanoic 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 
E37 "Create component" 2012-05-04 RCSB 
# 
