data_JQN
# 
_chem_comp.id                                    JQN 
_chem_comp.name                                  "5-[2-(4-methylphenyl)sulfanylethanoyl]-1,3-dihydroindol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-08 
_chem_comp.pdbx_modified_date                    2015-05-08 
_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                        297.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JQN 
_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        5ALW 
_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 
JQN C1   C1   C 0 1 N N N -22.599 -4.878  11.298 7.203  -2.021 0.002  C1   JQN 1  
JQN C2   C2   C 0 1 Y N N -21.827 -5.939  12.029 5.990  -1.127 0.002  C2   JQN 2  
JQN C3   C3   C 0 1 Y N N -22.488 -7.079  12.479 6.146  0.248  0.001  C3   JQN 3  
JQN C4   C4   C 0 1 Y N N -21.771 -8.088  13.119 5.036  1.070  -0.000 C4   JQN 4  
JQN C5   C5   C 0 1 Y N N -20.390 -7.938  13.318 3.762  0.515  -0.000 C5   JQN 5  
JQN C6   C6   C 0 1 Y N N -19.730 -6.787  12.863 3.610  -0.867 0.001  C6   JQN 6  
JQN C7   C7   C 0 1 Y N N -20.459 -5.784  12.228 4.724  -1.683 -0.004 C7   JQN 7  
JQN S8   S8   S 0 1 N N N -19.477 -9.203  14.137 2.344  1.560  -0.001 S8   JQN 8  
JQN C9   C9   C 0 1 N N N -19.416 -10.577 12.960 0.967  0.379  -0.001 C9   JQN 9  
JQN C10  C10  C 0 1 N N N -18.925 -10.024 11.643 -0.340 1.130  -0.001 C10  JQN 10 
JQN O11  O11  O 0 1 N N N -19.738 -9.604  10.848 -0.342 2.343  -0.001 O11  JQN 11 
JQN C12  C12  C 0 1 Y N N -17.498 -9.972  11.288 -1.610 0.394  -0.001 C12  JQN 12 
JQN C13  C13  C 0 1 Y N N -16.488 -10.147 12.260 -1.615 -1.007 -0.001 C13  JQN 13 
JQN C14  C14  C 0 1 Y N N -15.164 -10.094 11.902 -2.794 -1.692 -0.000 C14  JQN 14 
JQN C15  C15  C 0 1 Y N N -14.804 -9.849  10.560 -4.012 -1.007 -0.000 C15  JQN 15 
JQN C16  C16  C 0 1 Y N N -15.809 -9.680  9.591  -4.008 0.386  -0.001 C16  JQN 16 
JQN C17  C17  C 0 1 Y N N -17.139 -9.731  9.943  -2.829 1.087  0.005  C17  JQN 17 
JQN C18  C18  C 0 1 N N N -15.107 -9.477  8.269  -5.457 0.814  -0.000 C18  JQN 18 
JQN C19  C19  C 0 1 N N N -13.641 -9.624  8.625  -6.224 -0.491 0.000  C19  JQN 19 
JQN O20  O20  O 0 1 N N N -12.705 -9.581  7.853  -7.430 -0.618 0.000  O20  JQN 20 
JQN N21  N21  N 0 1 N N N -13.554 -9.819  9.952  -5.318 -1.483 0.000  N21  JQN 21 
JQN H11C H11C H 0 0 N N N -22.982 -4.140  12.019 7.496  -2.235 1.030  H11C JQN 22 
JQN H12C H12C H 0 0 N N N -21.938 -4.376  10.576 6.968  -2.953 -0.511 H12C JQN 23 
JQN H13C H13C H 0 0 N N N -23.442 -5.341  10.764 8.024  -1.520 -0.512 H13C JQN 24 
JQN H3   H3   H 0 1 N N N -23.553 -7.181  12.332 7.136  0.678  0.001  H3   JQN 25 
JQN H7   H7   H 0 1 N N N -19.962 -4.886  11.890 4.606  -2.756 -0.007 H7   JQN 26 
JQN H4   H4   H 0 1 N N N -22.275 -8.980  13.460 5.159  2.143  -0.000 H4   JQN 27 
JQN H6   H6   H 0 1 N N N -18.665 -6.679  13.004 2.621  -1.302 0.001  H6   JQN 28 
JQN H91C H91C H 0 0 N N N -18.725 -11.352 13.323 1.026  -0.248 -0.890 H91C JQN 29 
JQN H92C H92C H 0 0 N N N -20.420 -11.010 12.835 1.025  -0.248 0.890  H92C JQN 30 
JQN H13  H13  H 0 1 N N N -16.759 -10.323 13.290 -0.679 -1.547 -0.001 H13  JQN 31 
JQN H17  H17  H 0 1 N N N -17.904 -9.587  9.195  -2.839 2.167  0.009  H17  JQN 32 
JQN H14  H14  H 0 1 N N N -14.397 -10.240 12.648 -2.786 -2.772 0.000  H14  JQN 33 
JQN H21  H21  H 0 1 N N N -12.691 -9.930  10.445 -5.548 -2.425 0.000  H21  JQN 34 
JQN H181 H181 H 0 0 N N N -15.413 -10.241 7.539  -5.685 1.392  0.896  H181 JQN 35 
JQN H182 H182 H 0 0 N N N -15.315 -8.476  7.862  -5.685 1.391  -0.896 H182 JQN 36 
# 
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 
JQN C1  C2   SING N N 1  
JQN C2  C3   SING Y N 2  
JQN C2  C7   DOUB Y N 3  
JQN C3  C4   DOUB Y N 4  
JQN C4  C5   SING Y N 5  
JQN C5  C6   DOUB Y N 6  
JQN C5  S8   SING N N 7  
JQN C6  C7   SING Y N 8  
JQN S8  C9   SING N N 9  
JQN C9  C10  SING N N 10 
JQN C10 O11  DOUB N N 11 
JQN C10 C12  SING N N 12 
JQN C12 C13  SING Y N 13 
JQN C12 C17  DOUB Y N 14 
JQN C13 C14  DOUB Y N 15 
JQN C14 C15  SING Y N 16 
JQN C15 C16  DOUB Y N 17 
JQN C15 N21  SING N N 18 
JQN C16 C17  SING Y N 19 
JQN C16 C18  SING N N 20 
JQN C18 C19  SING N N 21 
JQN C19 O20  DOUB N N 22 
JQN C19 N21  SING N N 23 
JQN C1  H11C SING N N 24 
JQN C1  H12C SING N N 25 
JQN C1  H13C SING N N 26 
JQN C3  H3   SING N N 27 
JQN C7  H7   SING N N 28 
JQN C4  H4   SING N N 29 
JQN C6  H6   SING N N 30 
JQN C9  H91C SING N N 31 
JQN C9  H92C SING N N 32 
JQN C13 H13  SING N N 33 
JQN C17 H17  SING N N 34 
JQN C14 H14  SING N N 35 
JQN N21 H21  SING N N 36 
JQN C18 H181 SING N N 37 
JQN C18 H182 SING N N 38 
# 
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 
JQN InChI            InChI                1.03  "InChI=1S/C17H15NO2S/c1-11-2-5-14(6-3-11)21-10-16(19)12-4-7-15-13(8-12)9-17(20)18-15/h2-8H,9-10H2,1H3,(H,18,20)" 
JQN InChIKey         InChI                1.03  RXONTIZYFOQKAA-UHFFFAOYSA-N                                                                                      
JQN SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(SCC(=O)c2ccc3NC(=O)Cc3c2)cc1"                                                                            
JQN SMILES           CACTVS               3.385 "Cc1ccc(SCC(=O)c2ccc3NC(=O)Cc3c2)cc1"                                                                            
JQN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3"                                                                          
JQN SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3"                                                                          
# 
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 
JQN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(4-methylphenyl)sulfanylethanoyl]-1,3-dihydroindol-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JQN "Create component" 2015-03-08 EBI  
JQN "Initial release"  2015-05-13 RCSB 
# 
