data_14C
# 
_chem_comp.id                                    14C 
_chem_comp.name                                  2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H9 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-21 
_chem_comp.pdbx_modified_date                    2009-01-16 
_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                        272.686 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     14C 
_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        3C06 
_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 
14C C10  C10  C  0 1 Y N N 24.135 -38.859 -5.611  -3.801 -0.583 0.002  C10  14C 1  
14C C13  C13  C  0 1 N N N 24.764 -39.938 -4.760  -4.210 -2.033 0.003  C13  14C 2  
14C CL39 CL39 CL 0 0 N N N 30.632 -37.597 -10.205 4.773  1.229  0.001  CL39 14C 3  
14C C30  C30  C  0 1 Y N N 29.859 -36.536 -8.963  3.507  0.041  0.001  C30  14C 4  
14C C28  C28  C  0 1 Y N N 28.560 -36.838 -8.592  2.187  0.450  0.001  C28  14C 5  
14C N32  N32  N  0 1 Y N N 30.482 -35.462 -8.396  3.817  -1.243 -0.005 N32  14C 6  
14C C34  C34  C  0 1 Y N N 29.847 -34.716 -7.484  2.891  -2.183 -0.005 C34  14C 7  
14C C36  C36  C  0 1 Y N N 28.534 -35.023 -7.110  1.551  -1.856 0.001  C36  14C 8  
14C C26  C26  C  0 1 Y N N 27.837 -36.099 -7.663  1.180  -0.513 0.001  C26  14C 9  
14C N19  N19  N  0 1 N N N 26.600 -36.492 -7.349  -0.167 -0.140 0.001  N19  14C 10 
14C C21  C21  C  0 1 N N N 25.435 -36.031 -7.782  -0.605 1.131  0.001  C21  14C 11 
14C O23  O23  O  0 1 N N N 25.314 -35.029 -8.566  0.096  2.123  -0.000 O23  14C 12 
14C C6   C6   C  0 1 Y N N 24.305 -36.828 -7.194  -2.083 1.120  0.001  C6   14C 13 
14C C4   C4   C  0 1 Y N N 22.912 -36.798 -7.259  -3.059 2.104  0.002  C4   14C 14 
14C C2   C2   C  0 1 Y N N 22.160 -37.757 -6.538  -4.398 1.745  -0.006 C2   14C 15 
14C C15  C15  C  0 1 N N N 26.398 -37.544 -6.565  -1.196 -1.007 0.002  C15  14C 16 
14C O17  O17  O  0 1 N N N 27.347 -38.204 -6.025  -1.103 -2.218 0.002  O17  14C 17 
14C C8   C8   C  0 1 Y N N 24.966 -37.868 -6.362  -2.459 -0.239 0.002  C8   14C 18 
14C C1   C1   C  0 1 Y N N 22.739 -38.757 -5.735  -4.766 0.413  -0.005 C1   14C 19 
14C H13  H13  H  0 1 N N N 24.917 -40.842 -5.367  -4.309 -2.382 1.031  H13  14C 20 
14C H13A H13A H  0 0 N N N 25.733 -39.585 -4.378  -5.165 -2.141 -0.511 H13A 14C 21 
14C H13B H13B H  0 0 N N N 24.100 -40.172 -3.915  -3.452 -2.625 -0.511 H13B 14C 22 
14C H28  H28  H  0 1 N N N 28.083 -37.693 -9.048  1.940  1.501  0.002  H28  14C 23 
14C H34  H34  H  0 1 N N N 30.351 -33.873 -7.035  3.186  -3.222 -0.010 H34  14C 24 
14C H36  H36  H  0 1 N N N 28.044 -34.408 -6.370  0.798  -2.631 -0.000 H36  14C 25 
14C H4   H4   H  0 1 N N N 22.411 -36.049 -7.855  -2.777 3.147  0.001  H4   14C 26 
14C H2   H2   H  0 1 N N N 21.083 -37.719 -6.608  -5.159 2.511  -0.006 H2   14C 27 
14C H1   H1   H  0 1 N N N 22.104 -39.454 -5.208  -5.812 0.146  -0.009 H1   14C 28 
# 
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 
14C C10  C13  SING N N 1  
14C C10  C8   DOUB Y N 2  
14C C10  C1   SING Y N 3  
14C CL39 C30  SING N N 4  
14C C30  C28  DOUB N N 5  
14C C30  N32  SING N N 6  
14C C28  C26  SING N N 7  
14C N32  C34  DOUB Y N 8  
14C C34  C36  SING Y N 9  
14C C36  C26  DOUB Y N 10 
14C C26  N19  SING N N 11 
14C N19  C21  SING Y N 12 
14C N19  C15  SING Y N 13 
14C C21  O23  DOUB N N 14 
14C C21  C6   SING Y N 15 
14C C6   C4   DOUB N N 16 
14C C6   C8   SING N N 17 
14C C4   C2   SING N N 18 
14C C2   C1   DOUB N N 19 
14C C15  O17  DOUB N N 20 
14C C15  C8   SING N N 21 
14C C13  H13  SING Y N 22 
14C C13  H13A SING Y N 23 
14C C13  H13B SING Y N 24 
14C C28  H28  SING N N 25 
14C C34  H34  SING Y N 26 
14C C36  H36  SING N N 27 
14C C4   H4   SING N N 28 
14C C2   H2   SING N N 29 
14C C1   H1   SING N N 30 
# 
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 
14C SMILES           ACDLabs              10.04 Clc1nccc(c1)N3C(=O)c2cccc(c2C3=O)C                                                    
14C InChI            InChI                1.02b InChI=1/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3 
14C InChIKey         InChI                1.02b YDJMWNHJNJVVMM-UHFFFAOYAG                                                             
14C SMILES_CANONICAL CACTVS               3.341 Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12                                                  
14C SMILES           CACTVS               3.341 Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12                                                  
14C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1C(=O)N(C2=O)c3ccnc(c3)Cl                                                    
14C SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1C(=O)N(C2=O)c3ccnc(c3)Cl                                                    
# 
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 
14C "SYSTEMATIC NAME" ACDLabs              10.04 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione 
14C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(2-chloropyridin-4-yl)-4-methyl-isoindole-1,3-dione        
# 
