data_3AK
# 
_chem_comp.id                                    3AK 
_chem_comp.name                                  1-benzyl-1H-indole-2,3-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-04 
_chem_comp.pdbx_modified_date                    2014-04-04 
_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                        237.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3AK 
_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        4KWF 
_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 
3AK O11 O11 O 0 1 N N N 49.436 80.545 3.129 0.062  -2.742 -0.462 O11 3AK 1  
3AK C8  C8  C 0 1 N N N 49.148 80.425 4.381 0.665  -1.699 -0.317 C8  3AK 2  
3AK C9  C9  C 0 1 N N N 47.817 80.685 4.901 1.968  -1.522 0.405  C9  3AK 3  
3AK O10 O10 O 0 1 N N N 46.800 81.072 4.209 2.631  -2.376 0.957  O10 3AK 4  
3AK C1  C1  C 0 1 Y N N 47.913 80.431 6.346 2.267  -0.083 0.296  C1  3AK 5  
3AK N7  N7  N 0 1 N N N 50.005 80.042 5.357 0.291  -0.493 -0.777 N7  3AK 6  
3AK C6  C6  C 0 1 Y N N 49.342 80.023 6.544 1.211  0.493  -0.430 C6  3AK 7  
3AK C5  C5  C 0 1 Y N N 49.730 79.708 7.855 1.235  1.858  -0.684 C5  3AK 8  
3AK C4  C4  C 0 1 Y N N 48.805 79.783 8.912 2.284  2.633  -0.227 C4  3AK 9  
3AK C3  C3  C 0 1 Y N N 47.483 80.170 8.696 3.324  2.063  0.489  C3  3AK 10 
3AK C2  C2  C 0 1 Y N N 47.020 80.507 7.411 3.321  0.708  0.753  C2  3AK 11 
3AK C12 C12 C 0 1 N N N 51.418 79.708 5.160 -0.932 -0.247 -1.545 C12 3AK 12 
3AK C13 C13 C 0 1 Y N N 51.551 78.743 4.016 -2.060 0.080  -0.601 C13 3AK 13 
3AK C18 C18 C 0 1 Y N N 52.576 78.884 3.085 -2.300 1.392  -0.237 C18 3AK 14 
3AK C17 C17 C 0 1 Y N N 52.665 77.982 2.027 -3.334 1.692  0.629  C17 3AK 15 
3AK C16 C16 C 0 1 Y N N 51.746 76.952 1.901 -4.130 0.679  1.132  C16 3AK 16 
3AK C15 C15 C 0 1 Y N N 50.728 76.829 2.836 -3.891 -0.633 0.768  C15 3AK 17 
3AK C14 C14 C 0 1 Y N N 50.619 77.725 3.884 -2.860 -0.932 -0.102 C14 3AK 18 
3AK H3  H3  H 0 1 N N N 50.747 79.405 8.054 0.431  2.315  -1.241 H3  3AK 19 
3AK H4  H4  H 0 1 N N N 49.126 79.535 9.913 2.293  3.693  -0.430 H4  3AK 20 
3AK H5  H5  H 0 1 N N N 46.801 80.212 9.532 4.139  2.679  0.840  H5  3AK 21 
3AK H6  H6  H 0 1 N N N 45.997 80.817 7.255 4.131  0.263  1.311  H6  3AK 22 
3AK H7  H7  H 0 1 N N N 51.817 79.248 6.076 -0.772 0.591  -2.224 H7  3AK 23 
3AK H8  H8  H 0 1 N N N 51.983 80.624 4.934 -1.186 -1.137 -2.120 H8  3AK 24 
3AK H9  H9  H 0 1 N N N 53.295 79.684 3.182 -1.678 2.183  -0.630 H9  3AK 25 
3AK H10 H10 H 0 1 N N N 53.456 78.086 1.299 -3.521 2.717  0.913  H10 3AK 26 
3AK H11 H11 H 0 1 N N N 51.822 76.251 1.082 -4.937 0.914  1.810  H11 3AK 27 
3AK H12 H12 H 0 1 N N N 50.013 76.025 2.744 -4.512 -1.424 1.162  H12 3AK 28 
3AK H13 H13 H 0 1 N N N 49.812 77.632 4.596 -2.673 -1.957 -0.387 H13 3AK 29 
# 
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 
3AK C16 C17 DOUB Y N 1  
3AK C16 C15 SING Y N 2  
3AK C17 C18 SING Y N 3  
3AK C15 C14 DOUB Y N 4  
3AK C18 C13 DOUB Y N 5  
3AK O11 C8  DOUB N N 6  
3AK C14 C13 SING Y N 7  
3AK C13 C12 SING N N 8  
3AK O10 C9  DOUB N N 9  
3AK C8  C9  SING N N 10 
3AK C8  N7  SING N N 11 
3AK C9  C1  SING N N 12 
3AK C12 N7  SING N N 13 
3AK N7  C6  SING N N 14 
3AK C1  C6  DOUB Y N 15 
3AK C1  C2  SING Y N 16 
3AK C6  C5  SING Y N 17 
3AK C2  C3  DOUB Y N 18 
3AK C5  C4  DOUB Y N 19 
3AK C3  C4  SING Y N 20 
3AK C5  H3  SING N N 21 
3AK C4  H4  SING N N 22 
3AK C3  H5  SING N N 23 
3AK C2  H6  SING N N 24 
3AK C12 H7  SING N N 25 
3AK C12 H8  SING N N 26 
3AK C18 H9  SING N N 27 
3AK C17 H10 SING N N 28 
3AK C16 H11 SING N N 29 
3AK C15 H12 SING N N 30 
3AK C14 H13 SING N N 31 
# 
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 
3AK SMILES           ACDLabs              12.01 "O=C2c1ccccc1N(C2=O)Cc3ccccc3"                                                         
3AK InChI            InChI                1.03  "InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2" 
3AK InChIKey         InChI                1.03  SIISFRLGYDVIRG-UHFFFAOYSA-N                                                            
3AK SMILES_CANONICAL CACTVS               3.370 "O=C1N(Cc2ccccc2)c3ccccc3C1=O"                                                         
3AK SMILES           CACTVS               3.370 "O=C1N(Cc2ccccc2)c3ccccc3C1=O"                                                         
3AK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CN2c3ccccc3C(=O)C2=O"                                                       
3AK SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CN2c3ccccc3C(=O)C2=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 
3AK "SYSTEMATIC NAME" ACDLabs              12.01 1-benzyl-1H-indole-2,3-dione       
3AK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(phenylmethyl)indole-2,3-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 
3AK "Create component" 2013-06-04 RCSB 
3AK "Initial release"  2014-04-09 RCSB 
# 
