data_AOJ
# 
_chem_comp.id                                    AOJ 
_chem_comp.name                                  "(3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 F N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-20 
_chem_comp.pdbx_modified_date                    2017-12-22 
_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                        232.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AOJ 
_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        5WHR 
_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 
AOJ N1  N1  N 0 1 N N N 12.999 28.546 34.479 3.479  0.408  -0.641 N1  AOJ 1  
AOJ C4  C1  C 0 1 N N N 13.001 29.175 33.272 2.230  0.721  -1.005 C4  AOJ 2  
AOJ C5  C2  C 0 1 Y N N 11.578 31.962 31.439 0.436  -1.673 -0.176 C5  AOJ 3  
AOJ C6  C3  C 0 1 Y N N 9.769  30.896 30.696 -1.792 -1.386 -0.120 C6  AOJ 4  
AOJ C7  C4  C 0 1 Y N N 8.641  30.487 30.004 -3.180 -1.488 -0.135 C7  AOJ 5  
AOJ C8  C5  C 0 1 Y N N 7.982  29.347 30.424 -3.953 -0.362 0.043  C8  AOJ 6  
AOJ C10 C6  C 0 1 Y N N 9.606  29.018 32.206 -1.990 1.003  0.256  C10 AOJ 7  
AOJ F1  F1  F 0 1 N N N 7.754  27.598 31.961 -4.137 1.974  0.409  F1  AOJ 8  
AOJ C11 C7  C 0 1 Y N N 8.463  28.657 31.508 -3.362 0.881  0.237  C11 AOJ 9  
AOJ C9  C8  C 0 1 Y N N 10.275 30.176 31.788 -1.193 -0.130 0.077  C9  AOJ 10 
AOJ N2  N2  N 0 1 Y N N 10.584 31.988 30.503 -0.774 -2.302 -0.275 N2  AOJ 11 
AOJ C12 C9  C 0 1 Y N N 11.441 30.878 32.253 0.253  -0.360 0.040  C12 AOJ 12 
AOJ C1  C10 C 0 1 N N R 12.308 30.520 33.430 1.332  0.678  0.212  C1  AOJ 13 
AOJ O2  O1  O 0 1 N N N 13.617 28.788 32.277 1.874  0.995  -2.131 O2  AOJ 14 
AOJ C3  C11 C 0 1 N N N 12.215 29.163 35.434 3.628  0.143  0.663  C3  AOJ 15 
AOJ O1  O2  O 0 1 N N N 12.050 28.776 36.573 4.668  -0.165 1.203  O1  AOJ 16 
AOJ C2  C12 C 0 1 N N N 11.605 30.389 34.787 2.289  0.282  1.355  C2  AOJ 17 
AOJ H4  H1  H 0 1 N N N 13.519 27.711 34.658 4.216  0.372  -1.271 H4  AOJ 18 
AOJ H5  H2  H 0 1 N N N 12.364 32.698 31.522 1.397  -2.160 -0.256 H5  AOJ 19 
AOJ H7  H3  H 0 1 N N N 8.283  31.048 29.153 -3.650 -2.448 -0.286 H7  AOJ 20 
AOJ H8  H4  H 0 1 N N N 7.099  29.004 29.905 -5.030 -0.446 0.030  H8  AOJ 21 
AOJ H9  H5  H 0 1 N N N 9.966  28.430 33.038 -1.533 1.970  0.408  H9  AOJ 22 
AOJ H6  H6  H 0 1 N N N 10.468 32.685 29.795 -0.898 -3.252 -0.430 H6  AOJ 23 
AOJ H1  H7  H 0 1 N N N 13.086 31.292 33.529 0.892  1.658  0.399  H1  AOJ 24 
AOJ H3  H8  H 0 1 N N N 11.787 31.282 35.404 2.328  1.066  2.111  H3  AOJ 25 
AOJ H2  H9  H 0 1 N N N 10.522 30.254 34.649 1.986  -0.666 1.798  H2  AOJ 26 
# 
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 
AOJ C7  C8  DOUB Y N 1  
AOJ C7  C6  SING Y N 2  
AOJ C8  C11 SING Y N 3  
AOJ N2  C6  SING Y N 4  
AOJ N2  C5  SING Y N 5  
AOJ C6  C9  DOUB Y N 6  
AOJ C5  C12 DOUB Y N 7  
AOJ C11 F1  SING N N 8  
AOJ C11 C10 DOUB Y N 9  
AOJ C9  C10 SING Y N 10 
AOJ C9  C12 SING Y N 11 
AOJ C12 C1  SING N N 12 
AOJ O2  C4  DOUB N N 13 
AOJ C4  C1  SING N N 14 
AOJ C4  N1  SING N N 15 
AOJ C1  C2  SING N N 16 
AOJ N1  C3  SING N N 17 
AOJ C2  C3  SING N N 18 
AOJ C3  O1  DOUB N N 19 
AOJ N1  H4  SING N N 20 
AOJ C5  H5  SING N N 21 
AOJ C7  H7  SING N N 22 
AOJ C8  H8  SING N N 23 
AOJ C10 H9  SING N N 24 
AOJ N2  H6  SING N N 25 
AOJ C1  H1  SING N N 26 
AOJ C2  H3  SING N N 27 
AOJ C2  H2  SING N N 28 
# 
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 
AOJ SMILES           ACDLabs              12.01 "N1C(=O)CC(C1=O)c3cnc2c3cc(cc2)F"                                                                               
AOJ InChI            InChI                1.03  "InChI=1S/C12H9FN2O2/c13-6-1-2-10-7(3-6)9(5-14-10)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)/t8-/m1/s1" 
AOJ InChIKey         InChI                1.03  MXKLDYKORJEOPR-MRVPVSSYSA-N                                                                                     
AOJ SMILES_CANONICAL CACTVS               3.385 "Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1"                                                                          
AOJ SMILES           CACTVS               3.385 "Fc1ccc2[nH]cc([CH]3CC(=O)NC3=O)c2c1"                                                                           
AOJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1F)c(c[nH]2)[C@H]3CC(=O)NC3=O"                                                                        
AOJ SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1F)c(c[nH]2)C3CC(=O)NC3=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 
AOJ "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione"          
AOJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-(5-fluoranyl-1~{H}-indol-3-yl)pyrrolidine-2,5-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AOJ "Create component" 2017-07-20 RCSB 
AOJ "Initial release"  2017-12-27 RCSB 
# 
