data_QJS
# 
_chem_comp.id                                    QJS 
_chem_comp.name                                  "5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-01-06 
_chem_comp.pdbx_modified_date                    2017-02-10 
_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                        338.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QJS 
_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        5MT0 
_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 
QJS C2  C1  C 0 1 Y N N 10.406 13.080 0.772  -2.497 3.161  0.172  C2  QJS 1  
QJS C3  C2  C 0 1 Y N N 10.235 12.351 1.956  -1.743 2.021  0.335  C3  QJS 2  
QJS C13 C3  C 0 1 N N N 8.943  10.861 4.975  0.440  -0.662 -0.246 C13 QJS 3  
QJS C15 C4  C 0 1 N N S 9.157  10.837 6.431  1.875  -0.953 0.112  C15 QJS 4  
QJS C17 C5  C 0 1 N N S 8.089  11.142 7.379  2.951  -0.546 -0.896 C17 QJS 5  
QJS C19 C6  C 0 1 N N N 9.039  12.273 7.064  2.603  -2.023 -0.704 C19 QJS 6  
QJS C22 C7  C 0 1 Y N N 8.130  10.239 8.646  4.270  -0.064 -0.349 C22 QJS 7  
QJS C23 C8  C 0 1 Y N N 6.981  9.483  8.808  4.718  1.209  -0.646 C23 QJS 8  
QJS C25 C9  C 0 1 Y N N 6.857  8.648  9.932  5.928  1.650  -0.144 C25 QJS 9  
QJS C27 C10 C 0 1 Y N N 7.976  8.509  10.802 6.690  0.818  0.655  C27 QJS 10 
QJS C29 C11 C 0 1 Y N N 9.110  9.293  10.610 6.242  -0.455 0.952  C29 QJS 11 
QJS F1  F1  F 0 1 N N N 10.938 14.334 0.842  -1.912 4.374  0.273  F1  QJS 12 
QJS C5  C12 C 0 1 Y N N 9.648  11.087 1.823  -2.353 0.766  0.228  C5  QJS 13 
QJS C6  C13 C 0 1 Y N N 9.306  10.568 0.580  -3.730 0.675  -0.043 C6  QJS 14 
QJS N7  N1  N 0 1 Y N N 8.793  9.292  0.717  -4.065 -0.659 -0.094 N7  QJS 15 
QJS C9  C14 C 0 1 Y N N 8.739  8.965  2.010  -2.941 -1.436 0.138  C9  QJS 16 
QJS C10 C15 C 0 1 Y N N 9.307  9.952  2.751  -1.857 -0.608 0.343  C10 QJS 17 
QJS N11 N2  N 0 1 N N N 9.477  9.967  4.130  -0.549 -1.000 0.606  N11 QJS 18 
QJS O14 O1  O 0 1 N N N 8.179  11.739 4.441  0.175  -0.124 -1.300 O14 QJS 19 
QJS C31 C16 C 0 1 Y N N 9.171  10.151 9.509  5.030  -0.895 0.454  C31 QJS 20 
QJS C33 C17 C 0 1 N N N 8.263  7.699  2.501  -2.910 -2.854 0.160  C33 QJS 21 
QJS O34 O2  O 0 1 N N N 8.529  7.233  3.564  -4.062 -3.555 0.112  O34 QJS 22 
QJS O35 O3  O 0 1 N N N 7.507  7.029  1.657  -1.844 -3.438 0.223  O35 QJS 23 
QJS C37 C18 C 0 1 Y N N 9.506  11.272 -0.618 -4.473 1.843  -0.203 C37 QJS 24 
QJS C39 C19 C 0 1 Y N N 10.036 12.552 -0.487 -3.858 3.070  -0.102 C39 QJS 25 
QJS H1  H1  H 0 1 N N N 10.539 12.742 2.916  -0.686 2.094  0.543  H1  QJS 26 
QJS H2  H2  H 0 1 N N N 9.999  10.233 6.801  2.121  -0.874 1.171  H2  QJS 27 
QJS H3  H3  H 0 1 N N N 7.085  11.252 6.943  2.621  -0.066 -1.818 H3  QJS 28 
QJS H4  H4  H 0 1 N N N 9.768  12.616 7.813  3.328  -2.647 -0.182 H4  QJS 29 
QJS H5  H5  H 0 1 N N N 8.709  13.128 6.455  2.045  -2.516 -1.500 H5  QJS 30 
QJS H6  H6  H 0 1 N N N 6.187  9.535  8.077  4.123  1.859  -1.270 H6  QJS 31 
QJS H7  H7  H 0 1 N N N 5.934  8.124  10.131 6.279  2.645  -0.376 H7  QJS 32 
QJS H8  H8  H 0 1 N N N 7.945  7.795  11.611 7.636  1.163  1.046  H8  QJS 33 
QJS H9  H9  H 0 1 N N N 9.935  9.239  11.305 6.837  -1.106 1.575  H9  QJS 34 
QJS H10 H10 H 0 1 N N N 8.506  8.703  -0.038 -4.956 -1.003 -0.266 H10 QJS 35 
QJS H11 H11 H 0 1 N N N 10.048 9.248  4.527  -0.348 -1.516 1.402  H11 QJS 36 
QJS H12 H12 H 0 1 N N N 10.055 10.749 9.344  4.677  -1.888 0.689  H12 QJS 37 
QJS H13 H13 H 0 1 N N N 8.121  6.379  3.647  -3.940 -4.515 0.132  H13 QJS 38 
QJS H14 H14 H 0 1 N N N 9.264  10.847 -1.581 -5.530 1.785  -0.417 H14 QJS 39 
QJS H15 H15 H 0 1 N N N 10.168 13.159 -1.371 -4.440 3.971  -0.228 H15 QJS 40 
# 
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 
QJS C37 C39 DOUB Y N 1  
QJS C37 C6  SING Y N 2  
QJS C39 C2  SING Y N 3  
QJS C6  N7  SING Y N 4  
QJS C6  C5  DOUB Y N 5  
QJS N7  C9  SING Y N 6  
QJS C2  F1  SING N N 7  
QJS C2  C3  DOUB Y N 8  
QJS O35 C33 DOUB N N 9  
QJS C5  C3  SING Y N 10 
QJS C5  C10 SING Y N 11 
QJS C9  C33 SING N N 12 
QJS C9  C10 DOUB Y N 13 
QJS C33 O34 SING N N 14 
QJS C10 N11 SING N N 15 
QJS N11 C13 SING N N 16 
QJS O14 C13 DOUB N N 17 
QJS C13 C15 SING N N 18 
QJS C15 C19 SING N N 19 
QJS C15 C17 SING N N 20 
QJS C19 C17 SING N N 21 
QJS C17 C22 SING N N 22 
QJS C22 C23 DOUB Y N 23 
QJS C22 C31 SING Y N 24 
QJS C23 C25 SING Y N 25 
QJS C31 C29 DOUB Y N 26 
QJS C25 C27 DOUB Y N 27 
QJS C29 C27 SING Y N 28 
QJS C3  H1  SING N N 29 
QJS C15 H2  SING N N 30 
QJS C17 H3  SING N N 31 
QJS C19 H4  SING N N 32 
QJS C19 H5  SING N N 33 
QJS C23 H6  SING N N 34 
QJS C25 H7  SING N N 35 
QJS C27 H8  SING N N 36 
QJS C29 H9  SING N N 37 
QJS N7  H10 SING N N 38 
QJS N11 H11 SING N N 39 
QJS C31 H12 SING N N 40 
QJS O34 H13 SING N N 41 
QJS C37 H14 SING N N 42 
QJS C39 H15 SING N N 43 
# 
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 
QJS InChI            InChI                1.03  "InChI=1S/C19H15FN2O3/c20-11-6-7-15-14(8-11)16(17(21-15)19(24)25)22-18(23)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13,21H,9H2,(H,22,23)(H,24,25)/t12-,13+/m1/s1" 
QJS InChIKey         InChI                1.03  LBCNHUJFDVBZDB-OLZOCXBDSA-N                                                                                                                                
QJS SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H]3C[C@@H]3c4ccccc4"                                                                                                    
QJS SMILES           CACTVS               3.385 "OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[CH]3C[CH]3c4ccccc4"                                                                                                       
QJS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3c4cc(ccc4[nH]c3C(=O)O)F"                                                                                                  
QJS SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2CC2C(=O)Nc3c4cc(ccc4[nH]c3C(=O)O)F"                                                                                                           
# 
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 
QJS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic 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 
QJS "Create component" 2017-01-06 RCSB 
QJS "Initial release"  2017-02-15 RCSB 
# 
