data_C16
# 
_chem_comp.id                                    C16 
_chem_comp.name                                  4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-18 
_chem_comp.pdbx_modified_date                    2008-12-12 
_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                        262.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C16 
_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        3BNZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
C16 N41  N41  N 0 1 N N N -25.228 44.136 -8.178  -6.602 0.256  -0.001 N41  C16 1  
C16 C39  C39  C 0 1 N N N -25.591 43.109 -8.396  -5.469 0.184  -0.001 C39  C16 2  
C16 C32  C32  C 0 1 Y N N -26.030 41.905 -8.309  -4.040 0.094  -0.001 C32  C16 3  
C16 C30  C30  C 0 1 Y N N -25.938 41.251 -7.087  -3.264 1.257  0.001  C30  C16 4  
C16 C28  C28  C 0 1 Y N N -26.385 39.934 -7.005  -1.890 1.166  0.002  C28  C16 5  
C16 C34  C34  C 0 1 Y N N -26.543 41.247 -9.431  -3.417 -1.157 0.003  C34  C16 6  
C16 C36  C36  C 0 1 Y N N -26.987 39.929 -9.314  -2.042 -1.240 0.004  C36  C16 7  
C16 C26  C26  C 0 1 Y N N -26.939 39.221 -8.093  -1.274 -0.081 0.000  C26  C16 8  
C16 N19  N19  N 0 1 N N N -27.343 37.930 -7.956  0.121  -0.169 0.001  N19  C16 9  
C16 C21  C21  C 0 1 N N N -28.619 37.415 -7.970  0.811  -1.324 -0.001 C21  C16 10 
C16 O23  O23  O 0 1 N N N -29.759 38.009 -8.134  0.327  -2.438 -0.003 O23  C16 11 
C16 C6   C6   C 0 1 Y N N -28.593 35.948 -7.777  2.255  -1.010 -0.000 C6   C16 12 
C16 C4   C4   C 0 1 Y N N -29.568 34.958 -7.714  3.411  -1.774 -0.001 C4   C16 13 
C16 C2   C2   C 0 1 Y N N -29.108 33.648 -7.512  4.648  -1.148 -0.001 C2   C16 14 
C16 C15  C15  C 0 1 N N N -26.442 36.942 -7.757  0.951  0.890  -0.003 C15  C16 15 
C16 O17  O17  O 0 1 N N N -25.151 37.024 -7.677  0.612  2.056  -0.007 O17  C16 16 
C16 C8   C8   C 0 1 Y N N -27.143 35.653 -7.638  2.344  0.397  0.001  C8   C16 17 
C16 C10  C10  C 0 1 Y N N -26.719 34.279 -7.429  3.587  1.009  0.002  C10  C16 18 
C16 C13  C13  C 0 1 N N N -25.237 34.050 -7.314  3.691  2.512  0.004  C13  C16 19 
C16 C1   C1   C 0 1 Y N N -27.737 33.315 -7.373  4.735  0.232  0.001  C1   C16 20 
C16 H30  H30  H 0 1 N N N -25.530 41.751 -6.221  -3.742 2.225  0.002  H30  C16 21 
C16 H28  H28  H 0 1 N N N -26.304 39.428 -6.054  -1.290 2.064  0.003  H28  C16 22 
C16 H34  H34  H 0 1 N N N -26.595 41.756 -10.382 -4.013 -2.058 0.007  H34  C16 23 
C16 H36  H36  H 0 1 N N N -27.381 39.433 -10.188 -1.560 -2.206 0.007  H36  C16 24 
C16 H4   H4   H 0 1 N N N -30.619 35.185 -7.815  3.349  -2.852 -0.002 H4   C16 25 
C16 H2   H2   H 0 1 N N N -29.836 32.852 -7.460  5.550  -1.742 -0.001 H2   C16 26 
C16 H13  H13  H 0 1 N N N -24.795 33.994 -8.320  3.716  2.873  1.031  H13  C16 27 
C16 H13A H13A H 0 0 N N N -24.780 34.882 -6.758  4.603  2.814  -0.510 H13A C16 28 
C16 H13B H13B H 0 0 N N N -25.052 33.106 -6.780  2.828  2.936  -0.510 H13B C16 29 
C16 H1   H1   H 0 1 N N N -27.466 32.281 -7.218  5.705  0.708  0.002  H1   C16 30 
# 
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 
C16 C39 N41  TRIP N N 1  
C16 C39 C32  SING N N 2  
C16 C34 C32  DOUB Y N 3  
C16 C32 C30  SING Y N 4  
C16 C30 C28  DOUB N N 5  
C16 C30 H30  SING N N 6  
C16 C26 C28  SING Y N 7  
C16 C28 H28  SING Y N 8  
C16 C34 C36  SING N N 9  
C16 C34 H34  SING Y N 10 
C16 C36 C26  DOUB N N 11 
C16 C36 H36  SING Y N 12 
C16 C26 N19  SING N N 13 
C16 C21 N19  SING N N 14 
C16 N19 C15  SING N N 15 
C16 O23 C21  DOUB N N 16 
C16 C21 C6   SING N N 17 
C16 C6  C4   DOUB Y N 18 
C16 C6  C8   SING Y N 19 
C16 C4  C2   SING Y N 20 
C16 C4  H4   SING N N 21 
C16 C2  C1   DOUB Y N 22 
C16 C2  H2   SING N N 23 
C16 C15 O17  DOUB N N 24 
C16 C15 C8   SING N N 25 
C16 C8  C10  DOUB Y N 26 
C16 C10 C1   SING Y N 27 
C16 C10 C13  SING N N 28 
C16 C13 H13  SING N N 29 
C16 C13 H13A SING N N 30 
C16 C13 H13B SING N N 31 
C16 C1  H1   SING N N 32 
# 
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 
C16 SMILES           ACDLabs              10.04 N#Cc1ccc(cc1)N3C(=O)c2cccc(c2C3=O)C                                                       
C16 InChI            InChI                1.02b InChI=1/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3 
C16 InChIKey         InChI                1.02b MVYDBJXCIFMINH-UHFFFAOYAD                                                                 
C16 SMILES_CANONICAL CACTVS               3.341 Cc1cccc2C(=O)N(c3ccc(cc3)C#N)C(=O)c12                                                     
C16 SMILES           CACTVS               3.341 Cc1cccc2C(=O)N(c3ccc(cc3)C#N)C(=O)c12                                                     
C16 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C#N                                                       
C16 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C#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 
C16 "SYSTEMATIC NAME" ACDLabs              10.04 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile 
C16 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(4-methyl-1,3-dioxo-isoindol-2-yl)benzonitrile                
# 
