data_GG5
# 
_chem_comp.id                                    GG5 
_chem_comp.name                                  4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 F N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-21 
_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                        239.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GG5 
_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 
GG5 C1  C1  C 0 1 N N N 23.076 19.601 28.572 1.009  3.615  -1.707 C1  GG5 1  
GG5 N2  N2  N 0 1 N N N 23.313 19.309 29.918 -0.332 3.753  -1.612 N2  GG5 2  
GG5 C3  C3  C 0 1 N N N 23.755 20.317 30.757 -1.065 2.630  -1.785 C3  GG5 3  
GG5 C4  C4  C 0 1 N N N 23.993 21.735 30.269 -0.522 1.382  -2.046 C4  GG5 4  
GG5 C5  C5  C 0 1 N N N 23.739 22.028 28.847 0.864  1.277  -2.136 C5  GG5 5  
GG5 C6  C6  C 0 1 N N N 23.270 20.915 28.002 1.649  2.414  -1.963 C6  GG5 6  
GG5 C7  C7  C 0 1 N N N 23.962 23.447 28.295 1.476  0.011  -2.404 C7  GG5 7  
GG5 C8  C8  C 0 1 N N N 23.663 24.612 29.050 1.743  -0.450 -3.670 C8  GG5 8  
GG5 N9  N9  N 0 1 N N N 23.962 25.677 28.292 2.318  -1.676 -3.507 N9  GG5 9  
GG5 N11 N11 N 0 1 N N N 24.435 25.331 27.093 2.446  -2.049 -2.222 N11 GG5 10 
GG5 C12 C12 C 0 1 N N N 24.461 23.986 27.032 1.930  -1.015 -1.548 C12 GG5 11 
GG5 C13 C13 C 0 1 N N N 24.993 23.149 25.680 1.885  -1.036 -0.112 C13 GG5 12 
GG5 C14 C14 C 0 1 N N N 24.569 23.257 24.297 0.773  -1.564 0.544  C14 GG5 13 
GG5 C15 C15 C 0 1 N N N 25.177 22.429 23.271 0.730  -1.585 1.938  C15 GG5 14 
GG5 C16 C16 C 0 1 N N N 26.226 21.480 23.639 1.800  -1.077 2.676  C16 GG5 15 
GG5 C17 C17 C 0 1 N N N 26.665 21.348 25.005 2.912  -0.549 2.020  C17 GG5 16 
GG5 C18 C18 C 0 1 N N N 26.058 22.171 26.014 2.955  -0.529 0.626  C18 GG5 17 
GG5 F19 F19 F 0 1 N N N 26.768 20.745 22.710 1.759  -1.096 4.014  F19 GG5 18 
GG5 H1  H1  H 0 1 N N N 22.731 18.807 27.927 1.578  4.528  -1.564 H1  GG5 19 
GG5 H3  H3  H 0 1 N N N 23.937 20.087 31.796 -2.139 2.763  -1.706 H3  GG5 20 
GG5 H4  H4  H 0 1 N N N 24.338 22.505 30.943 -1.169 0.521  -2.174 H4  GG5 21 
GG5 H6  H6  H 0 1 N N N 23.071 21.082 26.954 2.732  2.374  -2.026 H6  GG5 22 
GG5 H8  H8  H 0 1 N N N 23.266 24.636 30.054 1.581  -0.031 -4.653 H8  GG5 23 
GG5 HN9 HN9 H 0 1 N N N 23.844 26.624 28.591 2.645  -2.309 -4.225 HN9 GG5 24 
GG5 H14 H14 H 0 1 N N N 23.794 23.960 24.028 -0.068 -1.964 -0.017 H14 GG5 25 
GG5 H15 H15 H 0 1 N N N 24.856 22.514 22.243 -0.136 -1.995 2.449  H15 GG5 26 
GG5 H17 H17 H 0 1 N N N 27.439 20.641 25.266 3.744  -0.154 2.595  H17 GG5 27 
GG5 H18 H18 H 0 1 N N N 26.384 22.076 27.039 3.829  -0.114 0.129  H18 GG5 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 
GG5 C1  C6  DOUB N N 1  
GG5 C1  N2  SING N N 2  
GG5 C1  H1  SING N N 3  
GG5 N2  C3  DOUB N N 4  
GG5 C3  C4  SING N N 5  
GG5 C3  H3  SING N N 6  
GG5 C4  C5  DOUB N N 7  
GG5 C4  H4  SING N N 8  
GG5 C5  C6  SING N N 9  
GG5 C5  C7  SING N N 10 
GG5 C6  H6  SING N N 11 
GG5 C7  C12 SING N N 12 
GG5 C7  C8  DOUB N N 13 
GG5 C8  N9  SING N N 14 
GG5 C8  H8  SING N N 15 
GG5 N9  N11 SING N N 16 
GG5 N9  HN9 SING N N 17 
GG5 N11 C12 DOUB N N 18 
GG5 C12 C13 SING N N 19 
GG5 C13 C14 DOUB N N 20 
GG5 C13 C18 SING N N 21 
GG5 C14 C15 SING N N 22 
GG5 C14 H14 SING N N 23 
GG5 C15 C16 DOUB N N 24 
GG5 C15 H15 SING N N 25 
GG5 C16 F19 SING N N 26 
GG5 C16 C17 SING N N 27 
GG5 C17 C18 DOUB N N 28 
GG5 C17 H17 SING N N 29 
GG5 C18 H18 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 
GG5 SMILES           ACDLabs              10.04 Fc3ccc(c2nncc2c1ccncc1)cc3                                                                      
GG5 InChI            InChI                1.02b InChI=1/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)/f/h17H 
GG5 InChIKey         InChI                1.02b BILJSHVAAVZERY-HCKMINDGCA                                                                       
GG5 SMILES_CANONICAL CACTVS               3.341 Fc1ccc(cc1)c2n[nH]cc2c3ccncc3                                                                   
GG5 SMILES           CACTVS               3.341 Fc1ccc(cc1)c2n[nH]cc2c3ccncc3                                                                   
GG5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2c(c[nH]n2)c3ccncc3)F                                                                 
GG5 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2c(c[nH]n2)c3ccncc3)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 
GG5 "SYSTEMATIC NAME" ACDLabs              10.04 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine 
GG5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine 
# 
