data_ISN
# 
_chem_comp.id                                    ISN 
_chem_comp.name                                  ISATIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        147.131 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ISN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OJA 
_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 
ISN C1  C1  C 0 1 Y N N 52.723 154.075 25.565 -0.555 -0.003 0.297  C1  ISN 1  
ISN C2  C2  C 0 1 Y N N 52.229 154.833 26.620 -1.372 -0.003 1.428  C2  ISN 2  
ISN C3  C3  C 0 1 Y N N 51.557 154.100 27.605 -0.800 -0.001 2.684  C3  ISN 3  
ISN C4  C4  C 0 1 Y N N 51.397 152.704 27.534 0.577  0.001  2.819  C4  ISN 4  
ISN C5  C5  C 0 1 Y N N 51.896 151.928 26.483 1.395  0.002  1.705  C5  ISN 5  
ISN N1  N1  N 0 1 N N N 53.131 152.113 24.369 1.433  0.000  -0.828 N1  ISN 6  
ISN C6  C6  C 0 1 Y N N 52.565 152.613 25.486 0.842  0.000  0.432  C6  ISN 7  
ISN C7  C7  C 0 1 N N N 53.473 154.433 24.364 -0.839 0.001  -1.149 C7  ISN 8  
ISN C10 C10 C 0 1 N N N 53.677 153.127 23.675 0.509  -0.002 -1.805 C10 ISN 9  
ISN O8  O8  O 0 1 N N N 53.863 155.598 23.985 -1.925 0.004  -1.690 O8  ISN 10 
ISN O11 O11 O 0 1 N N N 54.298 152.985 22.569 0.726  -0.002 -2.998 O11 ISN 11 
ISN H2  H2  H 0 1 N N N 52.352 155.886 26.674 -2.446 -0.006 1.321  H2  ISN 12 
ISN H3  H3  H 0 1 N N N 51.152 154.618 28.438 -1.429 -0.002 3.562  H3  ISN 13 
ISN H4  H4  H 0 1 N N N 50.872 152.216 28.317 1.017  0.003  3.806  H4  ISN 14 
ISN H5  H5  H 0 1 N N N 51.769 150.875 26.453 2.469  0.005  1.826  H5  ISN 15 
ISN H1  H1  H 0 1 N N N 53.143 151.154 24.103 2.391  0.002  -0.983 H1  ISN 16 
# 
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 
ISN C1  C2  DOUB Y N 1  
ISN C1  C6  SING Y N 2  
ISN C1  C7  SING N N 3  
ISN C2  C3  SING Y N 4  
ISN C2  H2  SING N N 5  
ISN C3  C4  DOUB Y N 6  
ISN C3  H3  SING N N 7  
ISN C4  C5  SING Y N 8  
ISN C4  H4  SING N N 9  
ISN C5  C6  DOUB Y N 10 
ISN C5  H5  SING N N 11 
ISN N1  C6  SING N N 12 
ISN N1  C10 SING N N 13 
ISN N1  H1  SING N N 14 
ISN C7  C10 SING N N 15 
ISN C7  O8  DOUB N N 16 
ISN C10 O11 DOUB N N 17 
# 
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 
ISN SMILES           ACDLabs              10.04 O=C2c1ccccc1NC2=O                                                    
ISN InChI            InChI                1.02b InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)/f/h9H 
ISN InChIKey         InChI                1.02b JXDYKVIHCLTXOP-BGGKNDAXCO                                            
ISN SMILES_CANONICAL CACTVS               3.341 O=C1Nc2ccccc2C1=O                                                    
ISN SMILES           CACTVS               3.341 O=C1Nc2ccccc2C1=O                                                    
ISN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=O)C(=O)N2                                              
ISN SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=O)C(=O)N2                                              
# 
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 
ISN "SYSTEMATIC NAME" ACDLabs              10.04 1H-indole-2,3-dione 
ISN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1H-indole-2,3-dione 
# 
