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 2011-06-04 _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 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" GG5 InChI InChI 1.03 "InChI=1S/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)" GG5 InChIKey InChI 1.03 BILJSHVAAVZERY-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GG5 "Create component" 2007-03-21 RCSB GG5 "Modify descriptor" 2011-06-04 RCSB #