data_YJX
# 
_chem_comp.id                                    YJX 
_chem_comp.name                                  "1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-05-24 
_chem_comp.pdbx_modified_date                    2011-10-14 
_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                        302.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YJX 
_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        2YJX 
_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 
YJX C15  C15  C 0 1 Y N N 8.593  10.354 -26.100 -0.693 -3.199 -0.099 C15  YJX 1  
YJX C19  C19  C 0 1 Y N N 7.460  9.700  -26.696 -2.020 -3.597 -0.120 C19  YJX 2  
YJX C8   C8   C 0 1 Y N N 8.597  11.550 -25.312 -0.363 -1.858 -0.071 C8   YJX 3  
YJX C14  C14  C 0 1 Y N N 6.222  10.351 -26.500 -3.034 -2.660 -0.113 C14  YJX 4  
YJX C20  C20  C 0 1 Y N N 12.317 14.342 -23.935 3.898  -0.735 1.291  C20  YJX 5  
YJX C22  C22  C 0 1 Y N N 13.301 14.551 -22.934 5.109  -0.837 0.667  C22  YJX 6  
YJX C21  C21  C 0 1 Y N N 11.617 14.750 -21.143 4.387  0.368  -1.172 C21  YJX 7  
YJX C3   C3   C 0 1 Y N N 7.323  12.216 -25.116 -1.370 -0.898 -0.065 C3   YJX 8  
YJX C7   C7   C 0 1 Y N N 6.116  11.593 -25.712 -2.723 -1.304 -0.085 C7   YJX 9  
YJX C17  C17  C 0 1 Y N N 10.906 14.359 -23.461 2.863  -0.040 0.649  C17  YJX 10 
YJX C18  C18  C 0 1 Y N N 10.626 14.577 -22.074 3.127  0.522  -0.618 C18  YJX 11 
YJX C5   C5   C 0 1 Y N N 8.837  14.308 -23.251 1.039  0.942  -0.015 C5   YJX 12 
YJX C1   C1   C 0 1 N N N 6.849  13.344 -24.351 -1.388 0.568  -0.043 C1   YJX 13 
YJX C9   C9   C 0 1 N N N 4.936  12.366 -25.364 -3.535 -0.075 -0.069 C9   YJX 14 
YJX C2   C2   C 0 1 N N N 7.437  14.242 -23.520 -0.339 1.432  -0.028 C2   YJX 15 
YJX C6   C6   C 0 1 N N N 6.513  15.261 -22.752 -0.638 2.914  -0.025 C6   YJX 16 
YJX C13  C13  C 0 1 N N N 5.218  15.632 -23.495 -1.960 3.177  0.698  C13  YJX 17 
YJX C10  C10  C 0 1 N N N 4.479  14.409 -24.004 -3.096 2.408  0.013  C10  YJX 18 
YJX N23  N23  N 0 1 Y N N 12.990 14.740 -21.542 5.322  -0.296 -0.521 N23  YJX 19 
YJX N11  N11  N 0 1 Y N N 9.773  14.205 -24.200 1.589  0.246  0.959  N11  YJX 20 
YJX N12  N12  N 0 1 Y N N 9.276  14.538 -21.943 1.958  1.138  -1.016 N12  YJX 21 
YJX N4   N4   N 0 1 N N N 5.422  13.366 -24.574 -2.718 0.988  -0.035 N4   YJX 22 
YJX O16  O16  O 0 1 N N N 3.710  12.205 -25.680 -4.750 -0.031 -0.085 O16  YJX 23 
YJX H15  H15  H 0 1 N N N 9.554  9.889  -26.266 0.090  -3.943 -0.099 H15  YJX 24 
YJX H19  H19  H 0 1 N N N 7.549  8.779  -27.253 -2.263 -4.649 -0.142 H19  YJX 25 
YJX H8   H8   H 0 1 N N N 9.508  11.939 -24.883 0.674  -1.555 -0.055 H8   YJX 26 
YJX H14  H14  H 0 1 N N N 5.330  9.928  -26.938 -4.065 -2.978 -0.130 H14  YJX 27 
YJX H20  H20  H 0 1 N N N 12.575 14.181 -24.971 3.739  -1.186 2.260  H20  YJX 28 
YJX H22  H22  H 0 1 N N N 14.339 14.569 -23.233 5.911  -1.370 1.156  H22  YJX 29 
YJX H21  H21  H 0 1 N N N 11.360 14.894 -20.104 4.604  0.792  -2.141 H21  YJX 30 
YJX H12  H12  H 0 1 N N N 8.728  14.647 -21.113 1.813  1.618  -1.846 H12  YJX 31 
YJX H61C H61C H 0 0 N N N 6.231  14.803 -21.792 0.166  3.444  0.485  H61C YJX 32 
YJX H62C H62C H 0 0 N N N 7.088  16.185 -22.595 -0.710 3.270  -1.053 H62C YJX 33 
YJX H131 H131 H 0 0 N N N 4.560  16.176 -22.802 -1.876 2.851  1.734  H131 YJX 34 
YJX H132 H132 H 0 0 N N N 5.477  16.268 -24.354 -2.179 4.245  0.673  H132 YJX 35 
YJX H101 H101 H 0 0 N N N 3.925  13.960 -23.166 -4.017 2.526  0.583  H101 YJX 36 
YJX H102 H102 H 0 0 N N N 3.784  14.724 -24.797 -3.238 2.786  -1.000 H102 YJX 37 
# 
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 
YJX C15 C19  SING Y N 1  
YJX C15 C8   DOUB Y N 2  
YJX C19 C14  DOUB Y N 3  
YJX C8  C3   SING Y N 4  
YJX C14 C7   SING Y N 5  
YJX C20 C22  SING Y N 6  
YJX C20 C17  DOUB Y N 7  
YJX C22 N23  DOUB Y N 8  
YJX C21 C18  DOUB Y N 9  
YJX C21 N23  SING Y N 10 
YJX C3  C7   DOUB Y N 11 
YJX C3  C1   SING N N 12 
YJX C7  C9   SING N N 13 
YJX C17 C18  SING Y N 14 
YJX C17 N11  SING Y N 15 
YJX C18 N12  SING Y N 16 
YJX C5  C2   SING N N 17 
YJX C5  N11  DOUB Y N 18 
YJX C5  N12  SING Y N 19 
YJX C1  C2   DOUB N N 20 
YJX C1  N4   SING N N 21 
YJX C9  N4   SING N N 22 
YJX C9  O16  DOUB N N 23 
YJX C2  C6   SING N N 24 
YJX C6  C13  SING N N 25 
YJX C13 C10  SING N N 26 
YJX C10 N4   SING N N 27 
YJX C15 H15  SING N N 28 
YJX C19 H19  SING N N 29 
YJX C8  H8   SING N N 30 
YJX C14 H14  SING N N 31 
YJX C20 H20  SING N N 32 
YJX C22 H22  SING N N 33 
YJX C21 H21  SING N N 34 
YJX N12 H12  SING N N 35 
YJX C6  H61C SING N N 36 
YJX C6  H62C SING N N 37 
YJX C13 H131 SING N N 38 
YJX C13 H132 SING N N 39 
YJX C10 H101 SING N N 40 
YJX C10 H102 SING N N 41 
# 
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 
YJX SMILES           ACDLabs              12.01 O=C2c1ccccc1C=5N2CCCC=5c4nc3ccncc3n4                                                                                                
YJX SMILES_CANONICAL CACTVS               3.370 "O=C1N2CCCC(=C2c3ccccc13)c4[nH]c5cnccc5n4"                                                                                          
YJX SMILES           CACTVS               3.370 "O=C1N2CCCC(=C2c3ccccc13)c4[nH]c5cnccc5n4"                                                                                          
YJX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C3=C(CCCN3C2=O)c4[nH]c5cnccc5n4"                                                                                        
YJX SMILES           "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C3=C(CCCN3C2=O)c4[nH]c5cnccc5n4"                                                                                        
YJX InChI            InChI                1.03  "InChI=1S/C18H14N4O/c23-18-12-5-2-1-4-11(12)16-13(6-3-9-22(16)18)17-20-14-7-8-19-10-15(14)21-17/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)" 
YJX InChIKey         InChI                1.03  OBSCRMJWHBYWSE-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 
YJX "SYSTEMATIC NAME" ACDLabs              12.01 "1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one" 
YJX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydro-2H-pyrido[1,2-b]isoindol-6-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YJX "Create component"     2011-05-24 EBI  
YJX "Modify aromatic_flag" 2011-06-04 RCSB 
YJX "Modify descriptor"    2011-06-04 RCSB 
# 
