data_II2
# 
_chem_comp.id                                    II2 
_chem_comp.name                                  "5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H15 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-05-01 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        361.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     II2 
_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        2WH8 
_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 
II2 O1   O1   O 0 1 N N N -4.850 20.607 75.097 2.999  -2.267 0.121  O1   II2 1  
II2 C7   C7   C 0 1 N N N -4.061 19.725 75.735 3.032  -1.055 0.055  C7   II2 2  
II2 C6   C6   C 0 1 Y N N -4.447 18.428 76.404 4.254  -0.224 0.036  C6   II2 3  
II2 C5   C5   C 0 1 Y N N -5.566 17.655 76.606 5.609  -0.499 0.080  C5   II2 4  
II2 C4   C4   C 0 1 Y N N -5.368 16.445 77.313 6.527  0.551  0.042  C4   II2 5  
II2 N1   N1   N 0 1 N N N -6.324 15.547 77.620 7.891  0.280  0.086  N1   II2 6  
II2 C3   C3   C 0 1 Y N N -4.140 16.046 77.809 6.086  1.867  -0.040 C3   II2 7  
II2 C2   C2   C 0 1 Y N N -2.983 16.777 77.596 4.733  2.149  -0.083 C2   II2 8  
II2 C1   C1   C 0 1 Y N N -3.137 17.946 76.896 3.810  1.113  -0.046 C1   II2 9  
II2 N2   N2   N 0 1 N N N -2.752 19.951 75.855 1.962  -0.243 -0.018 N2   II2 10 
II2 C20  C20  C 0 1 N N N -2.162 18.971 76.513 2.337  1.048  -0.075 C20  II2 11 
II2 O2   O2   O 0 1 N N N -0.885 18.895 76.812 1.587  2.001  -0.142 O2   II2 12 
II2 C8   C8   C 0 1 Y N N -2.173 21.045 75.382 0.629  -0.684 -0.031 C8   II2 13 
II2 C9   C9   C 0 1 Y N N -1.321 20.997 74.309 -0.406 0.238  -0.109 C9   II2 14 
II2 C10  C10  C 0 1 Y N N -0.749 22.171 73.844 -1.716 -0.195 -0.122 C10  II2 15 
II2 C11  C11  C 0 1 Y N N -0.997 23.393 74.485 -2.000 -1.554 -0.056 C11  II2 16 
II2 C18  C18  C 0 1 Y N N -1.859 23.467 75.591 -0.963 -2.476 0.023  C18  II2 17 
II2 C19  C19  C 0 1 Y N N -2.422 22.276 76.006 0.347  -2.042 0.029  C19  II2 18 
II2 S    S    S 0 1 N N N -0.290 24.776 73.845 -3.672 -2.107 -0.071 S    II2 19 
II2 C12  C12  C 0 1 Y N N -1.364 26.000 74.460 -4.588 -0.603 -0.009 C12  II2 20 
II2 C13  C13  C 0 1 Y N N -0.896 27.235 74.912 -5.040 -0.016 -1.184 C13  II2 21 
II2 C14  C14  C 0 1 Y N N -1.722 28.253 75.442 -5.758 1.162  -1.135 C14  II2 22 
II2 C15  C15  C 0 1 Y N N -3.109 28.047 75.451 -6.028 1.761  0.089  C15  II2 23 
II2 N3   N3   N 0 1 N N N -4.004 28.957 75.987 -6.755 2.956  0.138  N3   II2 24 
II2 C16  C16  C 0 1 Y N N -3.584 26.804 74.970 -5.576 1.174  1.264  C16  II2 25 
II2 C17  C17  C 0 1 Y N N -2.747 25.794 74.490 -4.863 -0.007 1.215  C17  II2 26 
II2 H5   H5   H 0 1 N N N -6.539 17.954 76.246 5.953  -1.520 0.144  H5   II2 27 
II2 H11N H11N H 0 0 N N N -6.273 15.324 78.594 8.201  -0.637 0.142  H11N II2 28 
II2 H12N H12N H 0 0 N N N -7.223 15.934 77.414 8.531  1.008  0.059  H12N II2 29 
II2 H3   H3   H 0 1 N N N -4.081 15.133 78.382 6.804  2.673  -0.069 H3   II2 30 
II2 H2   H2   H 0 1 N N N -2.021 16.447 77.958 4.396  3.173  -0.146 H2   II2 31 
II2 H9   H9   H 0 1 N N N -1.098 20.055 73.831 -0.186 1.294  -0.160 H9   II2 32 
II2 H19  H19  H 0 1 N N N -3.089 22.294 76.855 1.153  -2.759 0.085  H19  II2 33 
II2 H10  H10  H 0 1 N N N -0.105 22.144 72.978 -2.522 0.522  -0.182 H10  II2 34 
II2 H18  H18  H 0 1 N N N -2.070 24.402 76.089 -1.182 -3.532 0.074  H18  II2 35 
II2 H13  H13  H 0 1 N N N 0.165  27.425 74.853 -4.830 -0.481 -2.136 H13  II2 36 
II2 H17  H17  H 0 1 N N N -3.165 24.860 74.144 -4.515 -0.466 2.129  H17  II2 37 
II2 H14  H14  H 0 1 N N N -1.295 29.166 75.830 -6.110 1.619  -2.049 H14  II2 38 
II2 H31N H31N H 0 0 N N N -4.220 28.698 76.928 -7.071 3.365  -0.683 H31N II2 39 
II2 H32N H32N H 0 0 N N N -3.596 29.870 75.978 -6.944 3.374  0.993  H32N II2 40 
II2 H16  H16  H 0 1 N N N -4.649 26.627 74.974 -5.786 1.640  2.215  H16  II2 41 
# 
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 
II2 O1  C7   DOUB N N 1  
II2 C7  C6   SING N N 2  
II2 C7  N2   SING N N 3  
II2 C6  C5   SING Y N 4  
II2 C6  C1   DOUB Y N 5  
II2 C5  C4   DOUB Y N 6  
II2 C4  N1   SING N N 7  
II2 C4  C3   SING Y N 8  
II2 C3  C2   DOUB Y N 9  
II2 C2  C1   SING Y N 10 
II2 C1  C20  SING N N 11 
II2 N2  C20  SING N N 12 
II2 N2  C8   SING N N 13 
II2 C20 O2   DOUB N N 14 
II2 C8  C9   SING Y N 15 
II2 C8  C19  DOUB Y N 16 
II2 C9  C10  DOUB Y N 17 
II2 C10 C11  SING Y N 18 
II2 C11 C18  DOUB Y N 19 
II2 C11 S    SING N N 20 
II2 C18 C19  SING Y N 21 
II2 S   C12  SING N N 22 
II2 C12 C13  SING Y N 23 
II2 C12 C17  DOUB Y N 24 
II2 C13 C14  DOUB Y N 25 
II2 C14 C15  SING Y N 26 
II2 C15 N3   SING N N 27 
II2 C15 C16  DOUB Y N 28 
II2 C16 C17  SING Y N 29 
II2 C5  H5   SING N N 30 
II2 N1  H11N SING N N 31 
II2 N1  H12N SING N N 32 
II2 C3  H3   SING N N 33 
II2 C2  H2   SING N N 34 
II2 C9  H9   SING N N 35 
II2 C19 H19  SING N N 36 
II2 C10 H10  SING N N 37 
II2 C18 H18  SING N N 38 
II2 C13 H13  SING N N 39 
II2 C17 H17  SING N N 40 
II2 C14 H14  SING N N 41 
II2 N3  H31N SING N N 42 
II2 N3  H32N SING N N 43 
II2 C16 H16  SING N N 44 
# 
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 
II2 SMILES           ACDLabs              10.04 "O=C2c1ccc(cc1C(=O)N2c4ccc(Sc3ccc(N)cc3)cc4)N"                                                                          
II2 SMILES_CANONICAL CACTVS               3.352 "Nc1ccc(Sc2ccc(cc2)N3C(=O)c4ccc(N)cc4C3=O)cc1"                                                                          
II2 SMILES           CACTVS               3.352 "Nc1ccc(Sc2ccc(cc2)N3C(=O)c4ccc(N)cc4C3=O)cc1"                                                                          
II2 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(ccc1N)Sc2ccc(cc2)N3C(=O)c4ccc(cc4C3=O)N"                                                                          
II2 SMILES           "OpenEye OEToolkits" 1.6.1 "c1cc(ccc1N)Sc2ccc(cc2)N3C(=O)c4ccc(cc4C3=O)N"                                                                          
II2 InChI            InChI                1.03  "InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2" 
II2 InChIKey         InChI                1.03  FQQVTDIBUYSVHM-UHFFFAOYSA-N                                                                                             
# 
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 
II2 "SYSTEMATIC NAME" ACDLabs              10.04 "5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-1H-isoindole-1,3(2H)-dione" 
II2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-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 
II2 "Create component"     2009-05-01 EBI  
II2 "Modify aromatic_flag" 2011-06-04 RCSB 
II2 "Modify descriptor"    2011-06-04 RCSB 
# 
