data_FRY
# 
_chem_comp.id                                    FRY 
_chem_comp.name                                  (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 Cl N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        402.855 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FRY 
_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                  EBI 
# 
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 
FRY C1   C1   C  0 1 N N N 23.065 13.603 73.922 0.240  -12.927 5.244  C1   FRY 1  
FRY C7   C7   C  0 1 N N N 19.322 12.930 75.943 -0.871 -8.940  3.809  C7   FRY 2  
FRY C6   C6   C  0 1 N N N 19.504 13.668 74.737 -1.582 -9.616  4.734  C6   FRY 3  
FRY C5   C5   C  0 1 N N N 21.846 14.090 73.542 -0.885 -11.977 5.558  C5   FRY 4  
FRY C4   C4   C  0 1 N N N 20.861 13.605 74.514 -0.866 -10.831 4.888  C4   FRY 5  
FRY C3   C3   C  0 1 N N N 21.445 12.816 75.532 0.254  -10.707 3.966  C3   FRY 6  
FRY C10  C10  C  0 1 N N N 18.021 12.651 76.671 -1.264 -7.599  3.339  C10  FRY 7  
FRY C12  C12  C  0 1 N N S 15.596 12.772 76.993 -0.571 -5.795  1.779  C12  FRY 8  
FRY C16  C16  C  0 1 Y N N 12.875 12.052 77.378 0.055  -3.389  0.436  C16  FRY 9  
FRY C14  C14  C  0 1 N N N 14.576 13.889 77.018 0.159  -4.723  2.565  C14  FRY 10 
FRY C15  C15  C  0 1 Y N N 13.330 13.337 77.691 0.056  -3.412  1.841  C15  FRY 11 
FRY C18  C18  C  0 1 N N N 14.942 11.550 76.375 -0.089 -5.869  0.334  C18  FRY 12 
FRY O19  O19  O  0 1 N N N 15.771 10.576 75.690 0.013  -6.952  -0.246 O19  FRY 13 
FRY C20  C20  C  0 1 N N N 12.983 10.196 75.706 0.351  -4.588  -1.730 C20  FRY 14 
FRY O22  O22  O  0 1 N N N 13.576 7.940  75.186 -2.047 -4.560  -2.062 O22  FRY 15 
FRY C21  C21  C  0 1 N N N 13.605 8.846  76.022 -0.927 -4.259  -2.465 C21  FRY 16 
FRY N23  N23  N  0 1 N N N 14.216 8.731  77.204 -0.692 -3.626  -3.667 N23  FRY 17 
FRY N17  N17  N  0 1 N N N 13.624 11.281 76.465 0.097  -4.625  -0.292 N17  FRY 18 
FRY C24  C24  C  0 1 Y N N 11.729 11.538 78.008 0.040  -2.144  -0.213 C24  FRY 19 
FRY C25  C25  C  0 1 Y N N 11.044 12.320 78.933 0.017  -0.954  0.519  C25  FRY 20 
FRY C26  C26  C  0 1 Y N N 11.505 13.596 79.230 0.020  -0.988  1.909  C26  FRY 21 
FRY C27  C27  C  0 1 Y N N 12.648 14.111 78.619 0.047  -2.213  2.569  C27  FRY 22 
FRY N11  N11  N  0 1 N N N 16.823 13.104 76.256 -0.397 -7.087  2.390  N11  FRY 23 
FRY O13  O13  O  0 1 N N N 18.090 11.968 77.681 -2.267 -7.051  3.783  O13  FRY 24 
FRY N8   N8   N  0 1 N N N 20.528 12.417 76.408 0.265  -9.582  3.314  N8   FRY 25 
FRY S2   S2   S  0 1 N N N 23.165 12.664 75.341 1.278  -12.082 3.971  S2   FRY 26 
FRY CL   CL   CL 0 0 N N N 24.546 13.850 72.955 1.194  -13.259 6.702  CL   FRY 27 
FRY H1   H1   H  0 1 N N N 23.142 14.672 73.675 -0.141 -13.871 4.844  H1   FRY 28 
FRY H6   H6   H  0 1 N N N 18.753 14.161 74.138 -2.480 -9.316  5.243  H6   FRY 29 
FRY H5   H5   H  0 1 N N N 21.645 14.716 72.685 -1.658 -12.225 6.275  H5   FRY 30 
FRY H12  H12  H  0 1 N N N 15.910 12.587 78.031 -1.650 -5.597  1.757  H12  FRY 31 
FRY H141 1H14 H  0 0 N N N 14.965 14.749 77.582 1.221  -4.974  2.684  H141 FRY 32 
FRY H142 2H14 H  0 0 N N N 14.350 14.236 75.999 -0.274 -4.647  3.570  H142 FRY 33 
FRY H201 1H20 H  0 0 N N N 13.103 10.398 74.631 1.117  -3.831  -1.919 H201 FRY 34 
FRY H202 2H20 H  0 0 N N N 11.920 10.160 75.988 0.712  -5.571  -2.045 H202 FRY 35 
FRY H231 1H23 H  0 0 N N N 14.602 7.813  77.294 -1.459 -3.358  -4.274 H231 FRY 36 
FRY H232 2H23 H  0 0 N N N 14.278 9.453  77.893 0.244  -3.404  -3.990 H232 FRY 37 
FRY H24  H24  H  0 1 N N N 11.382 10.542 77.776 0.040  -2.075  -1.298 H24  FRY 38 
FRY H25  H25  H  0 1 N N N 10.158 11.937 79.418 0.001  -0.000  -0.000 H25  FRY 39 
FRY H26  H26  H  0 1 N N N 10.969 14.200 79.947 0.010  -0.063  2.477  H26  FRY 40 
FRY H27  H27  H  0 1 N N N 12.999 15.102 78.866 0.067  -2.230  3.656  H27  FRY 41 
FRY HN11 HN11 H  0 0 N N N 16.768 13.674 75.436 0.403  -7.652  2.109  HN11 FRY 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 
FRY C1  CL   SING N N 1  
FRY C1  C5   SING N N 2  
FRY C1  S2   SING N N 3  
FRY C1  H1   SING N N 4  
FRY C7  C6   DOUB N N 5  
FRY C7  N8   SING N N 6  
FRY C7  C10  SING N N 7  
FRY C6  C4   SING N N 8  
FRY C6  H6   SING N N 9  
FRY C5  C4   DOUB N N 10 
FRY C5  H5   SING N N 11 
FRY C4  C3   SING N N 12 
FRY C3  S2   SING N N 13 
FRY C3  N8   DOUB N N 14 
FRY C10 N11  SING N N 15 
FRY C10 O13  DOUB N N 16 
FRY C12 N11  SING N N 17 
FRY C12 C18  SING N N 18 
FRY C12 C14  SING N N 19 
FRY C12 H12  SING N N 20 
FRY C16 N17  SING N N 21 
FRY C16 C15  DOUB Y N 22 
FRY C16 C24  SING Y N 23 
FRY C14 C15  SING N N 24 
FRY C14 H141 SING N N 25 
FRY C14 H142 SING N N 26 
FRY C15 C27  SING Y N 27 
FRY C18 O19  DOUB N N 28 
FRY C18 N17  SING N N 29 
FRY C20 C21  SING N N 30 
FRY C20 N17  SING N N 31 
FRY C20 H201 SING N N 32 
FRY C20 H202 SING N N 33 
FRY O22 C21  DOUB N N 34 
FRY C21 N23  SING N N 35 
FRY N23 H231 SING N N 36 
FRY N23 H232 SING N N 37 
FRY C24 C25  DOUB Y N 38 
FRY C24 H24  SING N N 39 
FRY C25 C26  SING Y N 40 
FRY C25 H25  SING N N 41 
FRY C26 C27  DOUB Y N 42 
FRY C26 H26  SING N N 43 
FRY C27 H27  SING N N 44 
FRY N11 HN11 SING N N 45 
# 
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 
FRY SMILES           ACDLabs              10.04 ClC2SC1=NC(=CC1=C2)C(=O)NC4C(=O)N(c3ccccc3C4)CC(=O)N                                                                                                                           
FRY InChI            InChI                1.02b InChI=1/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1/f/h21H,20H2 
FRY InChIKey         InChI                1.02b ACSGSLPOHKRZCY-GEAOMRRYDH                                                                                                                                                      
FRY SMILES_CANONICAL CACTVS               3.341 NC(=O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)C3=CC4=C[C@H](Cl)SC4=N3                                                                                                                   
FRY SMILES           CACTVS               3.341 NC(=O)CN1C(=O)[CH](Cc2ccccc12)NC(=O)C3=CC4=C[CH](Cl)SC4=N3                                                                                                                     
FRY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl                                                                                                                    
FRY SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)CC(C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl                                                                                                                         
# 
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 
FRY "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-N-[(3S)-1-(2-amino-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide 
FRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3S)-1-(2-amino-2-oxo-ethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-2H-thieno[3,2-d]pyrrole-5-carboxamide            
# 
