data_F10
# 
_chem_comp.id                                    F10 
_chem_comp.name                                  2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 F N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-18 
_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                        307.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F10 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
F10 N1   N1   N 0 1 N N N 87.762 260.157 111.641 3.742  -4.057 1.201  N1   F10 1  
F10 O3   O3   O 0 1 N N N 88.597 260.745 109.539 3.127  -2.896 3.103  O3   F10 2  
F10 C10  C10  C 0 1 N N N 79.080 262.605 106.223 -4.045 1.832  1.855  C10  F10 3  
F10 C11  C11  C 0 1 N N N 81.992 261.223 107.986 -1.041 0.757  0.938  C11  F10 4  
F10 C9   C9   C 0 1 N N N 77.706 262.678 106.198 -4.878 2.380  2.830  C9   F10 5  
F10 C14  C14  C 0 1 N N N 85.705 260.945 108.695 1.356  -1.146 1.337  C14  F10 6  
F10 C17  C17  C 0 1 N N N 86.655 260.238 112.580 3.814  -4.141 -0.262 C17  F10 7  
F10 C18  C18  C 0 1 N N N 85.399 259.569 112.061 2.488  -3.802 -0.952 C18  F10 8  
F10 C15  C15  C 0 1 N N N 86.293 260.498 109.898 2.137  -2.293 1.060  C15  F10 9  
F10 C16  C16  C 0 1 N N N 87.668 260.479 110.300 3.030  -3.077 1.893  C16  F10 10 
F10 C21  C21  C 0 1 N N N 83.847 261.541 106.551 -0.340 0.795  -1.363 C21  F10 11 
F10 C22  C22  C 0 1 N N N 82.971 261.901 105.562 -1.242 1.827  -1.564 C22  F10 12 
F10 C19  C19  C 0 1 N N N 85.264 260.090 110.706 1.898  -2.636 -0.254 C19  F10 13 
F10 C12  C12  C 0 1 N N N 83.358 261.189 107.788 -0.244 0.256  -0.085 C12  F10 14 
F10 C13  C13  C 0 1 N N N 84.335 260.805 108.788 0.679  -0.822 0.178  C13  F10 15 
F10 C2   C2   C 0 1 N N N 81.182 261.595 106.929 -1.912 1.791  0.633  C2   F10 16 
F10 C4   C4   C 0 1 N N N 79.736 261.653 106.973 -2.771 2.362  1.643  C4   F10 17 
F10 C5   C5   C 0 1 N N N 78.954 260.777 107.696 -2.333 3.443  2.411  C5   F10 18 
F10 C7   C7   C 0 1 N N N 77.579 260.836 107.691 -3.166 3.991  3.386  C7   F10 19 
F10 C8   C8   C 0 1 N N N 76.948 261.791 106.930 -4.439 3.460  3.595  C8   F10 20 
F10 F6   F6   F 0 1 N N N 79.522 259.828 108.441 -1.113 3.966  2.222  F6   F10 21 
F10 N20  N20  N 0 1 N N N 84.089 260.264 110.026 1.018  -1.739 -0.787 N20  F10 22 
F10 N23  N23  N 0 1 N N N 81.650 261.932 105.722 -2.033 2.341  -0.596 N23  F10 23 
F10 HN1  HN1  H 0 1 N N N 88.648 259.849 111.987 4.374  -4.644 1.737  HN1  F10 24 
F10 H10  H10  H 0 1 N N N 79.657 263.309 105.642 -4.402 0.990  1.266  H10  F10 25 
F10 H11  H11  H 0 1 N N N 81.566 260.965 108.944 -0.984 0.351  1.944  H11  F10 26 
F10 H9   H9   H 0 1 N N N 77.219 263.435 105.601 -5.869 1.966  2.993  H9   F10 27 
F10 H14  H14  H 0 1 N N N 86.240 261.333 107.841 1.289  -0.608 2.273  H14  F10 28 
F10 H171 1H17 H 0 0 N N N 86.954 259.739 113.514 4.147  -5.149 -0.528 H171 F10 29 
F10 H172 2H17 H 0 0 N N N 86.426 261.303 112.736 4.592  -3.433 -0.571 H172 F10 30 
F10 H181 1H18 H 0 0 N N N 85.497 258.473 112.062 1.799  -4.651 -0.867 H181 F10 31 
F10 H182 2H18 H 0 0 N N N 84.518 259.779 112.685 2.652  -3.604 -2.016 H182 F10 32 
F10 H21  H21  H 0 1 N N N 84.910 261.533 106.362 0.266  0.430  -2.186 H21  F10 33 
F10 H22  H22  H 0 1 N N N 83.374 262.175 104.598 -1.355 2.282  -2.543 H22  F10 34 
F10 H7   H7   H 0 1 N N N 77.001 260.139 108.279 -2.824 4.832  3.982  H7   F10 35 
F10 H8   H8   H 0 1 N N N 75.870 261.845 106.906 -5.088 3.887  4.354  H8   F10 36 
F10 HN20 HN20 H 0 0 N N N 83.183 260.031 110.379 0.662  -1.749 -1.733 HN20 F10 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 
F10 N1  C16  SING N N 1  
F10 N1  C17  SING N N 2  
F10 N1  HN1  SING N N 3  
F10 O3  C16  DOUB N N 4  
F10 C10 C9   DOUB N N 5  
F10 C10 C4   SING N N 6  
F10 C10 H10  SING N N 7  
F10 C11 C2   DOUB N N 8  
F10 C11 C12  SING N N 9  
F10 C11 H11  SING N N 10 
F10 C9  C8   SING N N 11 
F10 C9  H9   SING N N 12 
F10 C14 C13  DOUB N N 13 
F10 C14 C15  SING N N 14 
F10 C14 H14  SING N N 15 
F10 C17 C18  SING N N 16 
F10 C17 H171 SING N N 17 
F10 C17 H172 SING N N 18 
F10 C18 C19  SING N N 19 
F10 C18 H181 SING N N 20 
F10 C18 H182 SING N N 21 
F10 C15 C16  SING N N 22 
F10 C15 C19  DOUB N N 23 
F10 C21 C22  SING N N 24 
F10 C21 C12  DOUB N N 25 
F10 C21 H21  SING N N 26 
F10 C22 N23  DOUB N N 27 
F10 C22 H22  SING N N 28 
F10 C19 N20  SING N N 29 
F10 C12 C13  SING N N 30 
F10 C13 N20  SING N N 31 
F10 C2  N23  SING N N 32 
F10 C2  C4   SING N N 33 
F10 C4  C5   DOUB N N 34 
F10 C5  C7   SING N N 35 
F10 C5  F6   SING N N 36 
F10 C7  C8   DOUB N N 37 
F10 C7  H7   SING N N 38 
F10 C8  H8   SING N N 39 
F10 N20 HN20 SING N N 40 
# 
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 
F10 SMILES           ACDLabs              10.04 Fc1ccccc1c4nccc(c3cc2C(=O)NCCc2n3)c4                                                                                               
F10 InChI            InChI                1.02b InChI=1/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)/f/h21H 
F10 InChIKey         InChI                1.02b XJJYJNMNYDNXNO-PKSOQXRJCV                                                                                                          
F10 SMILES_CANONICAL CACTVS               3.341 Fc1ccccc1c2cc(ccn2)c3[nH]c4CCNC(=O)c4c3                                                                                            
F10 SMILES           CACTVS               3.341 Fc1ccccc1c2cc(ccn2)c3[nH]c4CCNC(=O)c4c3                                                                                            
F10 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2cc(ccn2)c3cc4c([nH]3)CCNC4=O)F                                                                                        
F10 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2cc(ccn2)c3cc4c([nH]3)CCNC4=O)F                                                                                        
# 
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 
F10 "SYSTEMATIC NAME" ACDLabs              10.04 2-[2-(2-fluorophenyl)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one 
F10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-(2-fluorophenyl)pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one     
# 
