data_UJ6
# 
_chem_comp.id                                    UJ6 
_chem_comp.name                                  "5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-25 
_chem_comp.pdbx_modified_date                    2013-11-29 
_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                        311.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UJ6 
_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        ? 
_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 
UJ6 O1   O1   O 0 1 N N N -8.693  5.299  -2.860 0.507  -2.280 -0.872 O1   UJ6 1  
UJ6 C2   C2   C 0 1 N N N -7.782  5.878  -2.282 1.456  -1.566 -0.625 C2   UJ6 2  
UJ6 C3   C3   C 0 1 N N S -7.961  7.088  -1.401 1.405  -0.101 -0.247 C3   UJ6 3  
UJ6 C4   C4   C 0 1 N N N -9.020  6.808  -0.363 0.622  0.091  1.053  C4   UJ6 4  
UJ6 C5   C5   C 0 1 Y N N -9.362  8.024  0.447  -0.822 -0.277 0.829  C5   UJ6 5  
UJ6 C6   C6   C 0 1 Y N N -8.944  7.983  1.767  -1.290 -1.509 1.230  C6   UJ6 6  
UJ6 C7   C7   C 0 1 Y N N -9.185  9.024  2.641  -2.616 -1.855 1.027  C7   UJ6 7  
UJ6 C8   C8   C 0 1 Y N N -9.865  10.109 2.156  -3.486 -0.967 0.418  C8   UJ6 8  
UJ6 O9   O9   O 0 1 N N N -10.195 11.228 2.868  -4.812 -1.068 0.109  O9   UJ6 9  
UJ6 C10  C10  C 0 1 N N N -10.637 12.066 1.804  -5.060 -0.032 -0.859 C10  UJ6 10 
UJ6 O11  O11  O 0 1 N N N -10.940 11.338 0.608  -4.064 0.963  -0.558 O11  UJ6 11 
UJ6 C12  C12  C 0 1 Y N N -10.286 10.157 0.863  -3.028 0.282  0.007  C12  UJ6 12 
UJ6 C13  C13  C 0 1 Y N N -10.056 9.135  -0.035 -1.689 0.634  0.218  C13  UJ6 13 
UJ6 C14  C14  C 0 1 N N N -10.556 9.292  -1.432 -1.195 1.956  -0.208 C14  UJ6 14 
UJ6 O15  O15  O 0 1 N N N -10.495 10.446 -1.946 -1.142 2.972  0.676  O15  UJ6 15 
UJ6 O16  O16  O 0 1 N N N -11.018 8.281  -2.023 -0.835 2.129  -1.355 O16  UJ6 16 
UJ6 C17  C17  C 0 1 Y N N -6.571  7.305  -0.915 2.855  0.279  -0.053 C17  UJ6 17 
UJ6 C18  C18  C 0 1 Y N N -5.726  6.406  -1.494 3.596  -0.868 -0.303 C18  UJ6 18 
UJ6 N19  N19  N 0 1 N N N -6.437  5.556  -2.324 2.750  -1.929 -0.629 N19  UJ6 19 
UJ6 C20  C20  C 0 1 Y N N -4.379  6.389  -1.249 4.985  -0.811 -0.196 C20  UJ6 20 
UJ6 C21  C21  C 0 1 Y N N -3.879  7.332  -0.380 5.604  0.372  0.153  C21  UJ6 21 
UJ6 C22  C22  C 0 1 Y N N -4.721  8.245  0.217  4.854  1.507  0.399  C22  UJ6 22 
UJ6 C23  C23  C 0 1 Y N N -6.073  8.245  -0.046 3.475  1.458  0.295  C23  UJ6 23 
UJ6 H3   H3   H 0 1 N N N -8.274  7.944  -2.017 0.961  0.486  -1.052 H3   UJ6 24 
UJ6 H4   H4   H 0 1 N N N -9.929  6.455  -0.872 1.043  -0.549 1.829  H4   UJ6 25 
UJ6 H4A  H4A  H 0 1 N N N -8.652  6.024  0.315  0.687  1.133  1.366  H4A  UJ6 26 
UJ6 H6   H6   H 0 1 N N N -8.414  7.112  2.123  -0.619 -2.210 1.706  H6   UJ6 27 
UJ6 H7   H7   H 0 1 N N N -8.850  8.984  3.667  -2.972 -2.824 1.345  H7   UJ6 28 
UJ6 H10  H10  H 0 1 N N N -11.543 12.598 2.130  -4.927 -0.413 -1.871 H10  UJ6 29 
UJ6 H10A H10A H 0 0 N N N -9.845  12.795 1.579  -6.063 0.377  -0.734 H10A UJ6 30 
UJ6 HO15 HO15 H 0 0 N N N -10.847 10.419 -2.828 -0.811 3.820  0.350  HO15 UJ6 31 
UJ6 HN19 HN19 H 0 0 N N N -6.038  4.820  -2.871 3.060  -2.824 -0.836 HN19 UJ6 32 
UJ6 H20  H20  H 0 1 N N N -3.733  5.663  -1.720 5.577  -1.694 -0.386 H20  UJ6 33 
UJ6 H21  H21  H 0 1 N N N -2.821  7.357  -0.165 6.680  0.410  0.234  H21  UJ6 34 
UJ6 H22  H22  H 0 1 N N N -4.314  8.973  0.903  5.344  2.431  0.672  H22  UJ6 35 
UJ6 H23  H23  H 0 1 N N N -6.727  8.967  0.420  2.886  2.343  0.486  H23  UJ6 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 
UJ6 O1  C2   DOUB N N 1  
UJ6 N19 C2   SING N N 2  
UJ6 C2  C3   SING N N 3  
UJ6 C3  C17  SING N N 4  
UJ6 C3  C4   SING N N 5  
UJ6 C3  H3   SING N N 6  
UJ6 C4  C5   SING N N 7  
UJ6 C4  H4   SING N N 8  
UJ6 C4  H4A  SING N N 9  
UJ6 C13 C5   DOUB Y N 10 
UJ6 C5  C6   SING Y N 11 
UJ6 C6  C7   DOUB Y N 12 
UJ6 C6  H6   SING N N 13 
UJ6 C8  C7   SING Y N 14 
UJ6 C7  H7   SING N N 15 
UJ6 C12 C8   DOUB Y N 16 
UJ6 C8  O9   SING N N 17 
UJ6 C10 O9   SING N N 18 
UJ6 O11 C10  SING N N 19 
UJ6 C10 H10  SING N N 20 
UJ6 C10 H10A SING N N 21 
UJ6 O11 C12  SING N N 22 
UJ6 C13 C12  SING Y N 23 
UJ6 C14 C13  SING N N 24 
UJ6 O16 C14  DOUB N N 25 
UJ6 O15 C14  SING N N 26 
UJ6 O15 HO15 SING N N 27 
UJ6 C18 C17  DOUB Y N 28 
UJ6 C17 C23  SING Y N 29 
UJ6 N19 C18  SING N N 30 
UJ6 C18 C20  SING Y N 31 
UJ6 N19 HN19 SING N N 32 
UJ6 C20 C21  DOUB Y N 33 
UJ6 C20 H20  SING N N 34 
UJ6 C21 C22  SING Y N 35 
UJ6 C21 H21  SING N N 36 
UJ6 C23 C22  DOUB Y N 37 
UJ6 C22 H22  SING N N 38 
UJ6 C23 H23  SING N N 39 
# 
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 
UJ6 SMILES           ACDLabs              12.01 "O=C2Nc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O"                                                                                                     
UJ6 InChI            InChI                1.03  "InChI=1S/C17H13NO5/c19-16-11(10-3-1-2-4-12(10)18-16)7-9-5-6-13-15(23-8-22-13)14(9)17(20)21/h1-6,11H,7-8H2,(H,18,19)(H,20,21)/t11-/m0/s1" 
UJ6 InChIKey         InChI                1.03  KPBCEHCDLYYWDE-NSHDSACASA-N                                                                                                               
UJ6 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1c(C[C@@H]2C(=O)Nc3ccccc23)ccc4OCOc14"                                                                                            
UJ6 SMILES           CACTVS               3.385 "OC(=O)c1c(C[CH]2C(=O)Nc3ccccc23)ccc4OCOc14"                                                                                              
UJ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[C@@H](C(=O)N2)Cc3ccc4c(c3C(=O)O)OCO4"                                                                                        
UJ6 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(C(=O)N2)Cc3ccc4c(c3C(=O)O)OCO4"                                                                                             
# 
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 
UJ6 "SYSTEMATIC NAME" ACDLabs              12.01 "5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid"       
UJ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[[(3S)-2-oxidanylidene-1,3-dihydroindol-3-yl]methyl]-1,3-benzodioxole-4-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 
UJ6 "Create component" 2013-11-25 EBI  
UJ6 "Initial release"  2013-12-04 RCSB 
# 
