data_FPH # _chem_comp.id FPH _chem_comp.name "3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]PYRIDIN-1-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H12 F N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(4-FLUOROPHENYL)-1-HYDROXY-2-(PYRIDIN-4-YL)-1H-PYRROLO[3,2-B]PYRIDINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 305.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FPH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1OZ1 _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 FPH O12 O12 O 0 1 N N N 22.958 13.816 33.269 2.266 -0.110 2.865 O12 FPH 1 FPH N07 N07 N 0 1 Y N N 21.696 14.016 33.060 1.027 -0.056 2.182 N07 FPH 2 FPH C01 C01 C 0 1 Y N N 21.148 15.274 33.056 -0.207 -0.011 2.789 C01 FPH 3 FPH C06 C06 C 0 1 Y N N 21.692 16.569 33.274 -0.612 -0.005 4.122 C06 FPH 4 FPH C05 C05 C 0 1 Y N N 20.794 17.645 33.206 -1.967 0.046 4.395 C05 FPH 5 FPH C04 C04 C 0 1 Y N N 19.449 17.395 32.913 -2.877 0.090 3.350 C04 FPH 6 FPH N03 N03 N 0 1 Y N N 18.911 16.164 32.678 -2.477 0.083 2.097 N03 FPH 7 FPH C02 C02 C 0 1 Y N N 19.784 15.096 32.764 -1.187 0.034 1.781 C02 FPH 8 FPH C08 C08 C 0 1 Y N N 19.526 13.682 32.598 -0.460 0.015 0.504 C08 FPH 9 FPH C24 C24 C 0 1 Y N N 18.219 13.065 32.310 -1.053 0.048 -0.851 C24 FPH 10 FPH C25 C25 C 0 1 Y N N 17.720 12.065 33.183 -1.821 -1.023 -1.306 C25 FPH 11 FPH C26 C26 C 0 1 Y N N 16.479 11.442 32.948 -2.372 -0.986 -2.570 C26 FPH 12 FPH C27 C27 C 0 1 Y N N 15.722 11.850 31.850 -2.163 0.112 -3.388 C27 FPH 13 FPH F32 F32 F 0 1 N N N 14.535 11.256 31.614 -2.704 0.142 -4.626 F32 FPH 14 FPH C28 C28 C 0 1 Y N N 16.190 12.843 30.970 -1.401 1.179 -2.941 C28 FPH 15 FPH C29 C29 C 0 1 Y N N 17.432 13.449 31.202 -0.850 1.155 -1.677 C29 FPH 16 FPH C13 C13 C 0 1 Y N N 20.770 13.000 32.792 0.882 -0.035 0.816 C13 FPH 17 FPH C14 C14 C 0 1 Y N N 21.197 11.567 32.722 1.987 -0.070 -0.161 C14 FPH 18 FPH C19 C19 C 0 1 Y N N 22.209 11.069 33.582 3.042 0.848 -0.089 C19 FPH 19 FPH C18 C18 C 0 1 Y N N 22.620 9.738 33.459 4.053 0.779 -1.024 C18 FPH 20 FPH N17 N17 N 0 1 Y N N 22.085 8.874 32.542 4.035 -0.134 -1.976 N17 FPH 21 FPH C16 C16 C 0 1 Y N N 21.123 9.357 31.723 3.061 -1.019 -2.080 C16 FPH 22 FPH C15 C15 C 0 1 Y N N 20.660 10.674 31.771 2.013 -1.027 -1.185 C15 FPH 23 FPH H12 H12 H 0 1 N N N 23.337 12.945 33.272 2.475 -1.045 2.993 H12 FPH 24 FPH H06 H06 H 0 1 N N N 22.762 16.732 33.486 0.112 -0.040 4.922 H06 FPH 25 FPH H05 H05 H 0 1 N N N 21.142 18.677 33.381 -2.315 0.052 5.418 H05 FPH 26 FPH H04 H04 H 0 1 N N N 18.749 18.246 32.863 -3.934 0.131 3.569 H04 FPH 27 FPH H25 H25 H 0 1 N N N 18.311 11.765 34.065 -1.985 -1.880 -0.669 H25 FPH 28 FPH H26 H26 H 0 1 N N N 16.105 10.646 33.614 -2.967 -1.816 -2.923 H26 FPH 29 FPH H28 H28 H 0 1 N N N 15.584 13.146 30.100 -1.241 2.033 -3.582 H28 FPH 30 FPH H29 H29 H 0 1 N N N 17.791 14.230 30.511 -0.256 1.987 -1.329 H29 FPH 31 FPH H19 H19 H 0 1 N N N 22.675 11.715 34.345 3.062 1.599 0.685 H19 FPH 32 FPH H18 H18 H 0 1 N N N 23.410 9.348 34.122 4.870 1.483 -0.978 H18 FPH 33 FPH H16 H16 H 0 1 N N N 20.700 8.651 30.989 3.088 -1.749 -2.876 H16 FPH 34 FPH H15 H15 H 0 1 N N N 19.879 11.005 31.066 1.219 -1.754 -1.276 H15 FPH 35 # # 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 FPH O12 N07 SING N N 1 FPH O12 H12 SING N N 2 FPH N07 C01 SING Y N 3 FPH N07 C13 SING Y N 4 FPH C01 C06 DOUB Y N 5 FPH C01 C02 SING Y N 6 FPH C06 C05 SING Y N 7 FPH C06 H06 SING N N 8 FPH C05 C04 DOUB Y N 9 FPH C05 H05 SING N N 10 FPH C04 N03 SING Y N 11 FPH C04 H04 SING N N 12 FPH N03 C02 DOUB Y N 13 FPH C02 C08 SING Y N 14 FPH C08 C24 SING Y N 15 FPH C08 C13 DOUB Y N 16 FPH C24 C25 DOUB Y N 17 FPH C24 C29 SING Y N 18 FPH C25 C26 SING Y N 19 FPH C25 H25 SING N N 20 FPH C26 C27 DOUB Y N 21 FPH C26 H26 SING N N 22 FPH C27 F32 SING N N 23 FPH C27 C28 SING Y N 24 FPH C28 C29 DOUB Y N 25 FPH C28 H28 SING N N 26 FPH C29 H29 SING N N 27 FPH C13 C14 SING Y N 28 FPH C14 C19 DOUB Y N 29 FPH C14 C15 SING Y N 30 FPH C19 C18 SING Y N 31 FPH C19 H19 SING N N 32 FPH C18 N17 DOUB Y N 33 FPH C18 H18 SING N N 34 FPH N17 C16 SING Y N 35 FPH C16 C15 DOUB Y N 36 FPH C16 H16 SING N N 37 FPH C15 H15 SING N N 38 # # 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 FPH SMILES ACDLabs 10.04 "Fc4ccc(c2c1ncccc1n(O)c2c3ccncc3)cc4" FPH SMILES_CANONICAL CACTVS 3.341 "On1c2cccnc2c(c3ccc(F)cc3)c1c4ccncc4" FPH SMILES CACTVS 3.341 "On1c2cccnc2c(c3ccc(F)cc3)c1c4ccncc4" FPH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(c(c(n2O)c3ccncc3)c4ccc(cc4)F)nc1" FPH SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(c(c(n2O)c3ccncc3)c4ccc(cc4)F)nc1" FPH InChI InChI 1.03 "InChI=1S/C18H12FN3O/c19-14-5-3-12(4-6-14)16-17-15(2-1-9-21-17)22(23)18(16)13-7-10-20-11-8-13/h1-11,23H" FPH InChIKey InChI 1.03 ZSMYZLKEZDYVPI-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 FPH "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-fluorophenyl)-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridin-1-ol" FPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-fluorophenyl)-1-hydroxy-2-pyridin-4-yl-pyrrolo[3,2-b]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 FPH "Create component" 2003-04-09 RCSB FPH "Modify aromatic_flag" 2011-06-04 RCSB FPH "Modify descriptor" 2011-06-04 RCSB FPH "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FPH _pdbx_chem_comp_synonyms.name "3-(4-FLUOROPHENYL)-1-HYDROXY-2-(PYRIDIN-4-YL)-1H-PYRROLO[3,2-B]PYRIDINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##