data_2O7
# 
_chem_comp.id                                    2O7 
_chem_comp.name                                  7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H15 Cl2 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        408.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2O7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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                  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 
2O7 C1   C1   C  0 1 N N S 2.656  22.397 -5.069  0.639  3.257  0.533  C1   2O7 1  
2O7 C3   C3   C  0 1 N N N 2.416  24.661 -4.106  -0.391 1.378  1.661  C3   2O7 2  
2O7 C9   C9   C  0 1 N N N 1.720  22.290 -3.833  0.869  1.999  -0.312 C9   2O7 3  
2O7 C12  C12  C  0 1 N N N 4.611  23.663 -4.787  0.966  3.126  2.870  C12  2O7 4  
2O7 C13  C13  C  0 1 N N N 5.019  22.244 -5.024  2.003  4.045  2.315  C13  2O7 5  
2O7 C14  C14  C  0 1 N N N 3.885  21.492 -5.160  1.843  4.041  0.976  C14  2O7 6  
2O7 C15  C15  C  0 1 N N N 3.738  20.063 -5.434  2.701  4.711  0.064  C15  2O7 7  
2O7 C20  C20  C  0 1 Y N N 8.265  20.194 -4.732  5.219  4.642  4.177  C20  2O7 8  
2O7 C21  C21  C  0 1 Y N N 9.211  21.066 -5.266  5.031  5.946  4.635  C21  2O7 9  
2O7 C24  C24  C  0 1 Y N N 7.421  22.722 -5.597  2.861  6.006  3.574  C24  2O7 10 
2O7 O28  O28  O  0 1 N N N 5.310  24.661 -4.619  0.882  2.788  4.039  O28  2O7 11 
2O7 C32  C32  C  0 1 Y N N 2.569  22.808 -7.632  -0.915 5.176  0.965  C32  2O7 12 
2O7 C33  C33  C  0 1 Y N N 2.974  21.781 -8.512  -1.979 4.864  1.803  C33  2O7 13 
2O7 C35  C35  C  0 1 Y N N 3.793  22.065 -9.615  -2.413 5.798  2.744  C35  2O7 14 
2O7 N2   N2   N  0 1 N N N 3.276  23.680 -4.763  0.221  2.687  1.791  N2   2O7 15 
2O7 C6   C6   C  0 1 N N N 1.350  23.753 -3.460  -0.241 1.053  0.173  C6   2O7 16 
2O7 N16  N16  N  0 1 N N N 3.688  18.930 -5.650  3.402  5.258  -0.682 N16  2O7 17 
2O7 C17  C17  C  0 1 Y N N 6.469  21.829 -5.071  3.043  4.698  3.111  C17  2O7 18 
2O7 C18  C18  C  0 1 Y N N 6.922  20.568 -4.608  4.228  4.020  3.418  C18  2O7 19 
2O7 C23  C23  C  0 1 Y N N 8.759  22.325 -5.668  3.852  6.628  4.333  C23  2O7 20 
2O7 CL26 CL26 CL 0 0 N N N 9.929  23.420 -6.260  3.620  8.237  4.899  CL26 2O7 21 
2O7 CL27 CL27 CL 0 0 N N N 8.764  18.638 -4.265  6.674  3.801  4.549  CL27 2O7 22 
2O7 C29  C29  C  0 1 N N N 1.805  22.482 -6.370  -0.447 4.171  -0.047 C29  2O7 23 
2O7 C37  C37  C  0 1 Y N N 4.186  23.385 -9.854  -1.780 7.037  2.840  C37  2O7 24 
2O7 C38  C38  C  0 1 Y N N 3.750  24.431 -9.032  -0.713 7.343  1.994  C38  2O7 25 
2O7 C40  C40  C  0 1 Y N N 2.931  24.132 -7.935  -0.279 6.409  1.054  C40  2O7 26 
2O7 C42  C42  C  0 1 N N N 5.029  23.692 -10.963 -2.225 7.994  3.803  C42  2O7 27 
2O7 N43  N43  N  0 1 N N N 5.680  23.947 -11.888 -2.587 8.772  4.586  N43  2O7 28 
2O7 H31  1H3  H  0 1 N N N 2.961  25.258 -3.360  -1.438 1.430  1.973  H31  2O7 29 
2O7 H32  2H3  H  0 1 N N N 2.002  25.418 -4.789  0.144  0.663  2.294  H32  2O7 30 
2O7 H91  1H9  H  0 1 N N N 0.818  21.709 -4.076  1.847  1.549  -0.097 H91  2O7 31 
2O7 H92  2H9  H  0 1 N N N 2.211  21.771 -2.997  0.813  2.187  -1.389 H92  2O7 32 
2O7 H21  H21  H  0 1 N N N 10.248 20.781 -5.365  5.804  6.432  5.227  H21  2O7 33 
2O7 H24  H24  H  0 1 N N N 7.122  23.701 -5.941  1.942  6.539  3.339  H24  2O7 34 
2O7 H33  H33  H  0 1 N N N 2.650  20.766 -8.334  -2.477 3.900  1.736  H33  2O7 35 
2O7 H35  H35  H  0 1 N N N 4.117  21.272 -10.273 -3.246 5.545  3.395  H35  2O7 36 
2O7 H61  1H6  H  0 1 N N N 1.349  23.881 -2.367  -1.177 1.279  -0.352 H61  2O7 37 
2O7 H62  2H6  H  0 1 N N N 0.343  24.009 -3.822  -0.005 -0.001 -0.003 H62  2O7 38 
2O7 H18  H18  H  0 1 N N N 6.220  19.885 -4.153  4.375  3.002  3.061  H18  2O7 39 
2O7 H291 1H29 H  0 0 N N N 1.057  23.275 -6.223  -1.285 3.558  -0.387 H291 2O7 40 
2O7 H292 2H29 H  0 0 N N N 1.382  21.478 -6.522  -0.053 4.678  -0.931 H292 2O7 41 
2O7 H38  H38  H  0 1 N N N 4.040  25.450 -9.240  -0.210 8.305  2.057  H38  2O7 42 
2O7 H40  H40  H  0 1 N N N 2.571  24.935 -7.310  0.553  6.655  0.399  H40  2O7 43 
# 
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 
2O7 N43  C42  TRIP N N 1  
2O7 C42  C37  SING N N 2  
2O7 C37  C35  DOUB Y N 3  
2O7 C37  C38  SING Y N 4  
2O7 C35  C33  SING Y N 5  
2O7 C38  C40  DOUB Y N 6  
2O7 C33  C32  DOUB Y N 7  
2O7 C40  C32  SING Y N 8  
2O7 C32  C29  SING N N 9  
2O7 C29  C1   SING N N 10 
2O7 CL26 C23  SING N N 11 
2O7 C23  C24  DOUB Y N 12 
2O7 C23  C21  SING Y N 13 
2O7 N16  C15  TRIP N N 14 
2O7 C24  C17  SING Y N 15 
2O7 C15  C14  SING N N 16 
2O7 C21  C20  DOUB Y N 17 
2O7 C14  C1   SING N N 18 
2O7 C14  C13  DOUB N N 19 
2O7 C17  C13  SING N N 20 
2O7 C17  C18  DOUB Y N 21 
2O7 C1   N2   SING N N 22 
2O7 C1   C9   SING N N 23 
2O7 C13  C12  SING N N 24 
2O7 C12  N2   SING N N 25 
2O7 C12  O28  DOUB N N 26 
2O7 N2   C3   SING N N 27 
2O7 C20  C18  SING Y N 28 
2O7 C20  CL27 SING N N 29 
2O7 C3   C6   SING N N 30 
2O7 C9   C6   SING N N 31 
2O7 C3   H31  SING N N 32 
2O7 C3   H32  SING N N 33 
2O7 C9   H91  SING N N 34 
2O7 C9   H92  SING N N 35 
2O7 C21  H21  SING N N 36 
2O7 C24  H24  SING N N 37 
2O7 C33  H33  SING N N 38 
2O7 C35  H35  SING N N 39 
2O7 C6   H61  SING N N 40 
2O7 C6   H62  SING N N 41 
2O7 C18  H18  SING N N 42 
2O7 C29  H291 SING N N 43 
2O7 C29  H292 SING N N 44 
2O7 C38  H38  SING N N 45 
2O7 C40  H40  SING N N 46 
# 
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 
2O7 SMILES           ACDLabs              10.04 Clc4cc(C=1C(=O)N3C(C=1C#N)(Cc2ccc(C#N)cc2)CCC3)cc(Cl)c4                                                                                       
2O7 InChI            InChI                1.02b InChI=1/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1 
2O7 InChIKey         InChI                1.02b TZCXQSNBTXDAJG-QFIPXVFZBL                                                                                                                     
2O7 SMILES_CANONICAL CACTVS               3.341 Clc1cc(Cl)cc(c1)C2=C(C#N)[C@]3(CCCN3C2=O)Cc4ccc(cc4)C#N                                                                                       
2O7 SMILES           CACTVS               3.341 Clc1cc(Cl)cc(c1)C2=C(C#N)[C]3(CCCN3C2=O)Cc4ccc(cc4)C#N                                                                                        
2O7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[C@]23CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N                                                                                       
2O7 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC23CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)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 
2O7 "SYSTEMATIC NAME" ACDLabs              10.04 (7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile 
2O7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8S)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile   
# 
