data_F51 # _chem_comp.id F51 _chem_comp.name ;2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-27 _chem_comp.pdbx_modified_date 2018-05-18 _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 340.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F51 _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 6CJG _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 F51 N10 N1 N 0 1 Y N N -3.006 39.254 -0.491 4.822 -2.889 0.293 N10 F51 1 F51 C11 C1 C 0 1 Y N N -3.863 38.252 -0.427 3.512 -2.813 0.283 C11 F51 2 F51 C12 C2 C 0 1 Y N N -4.172 37.515 -1.586 2.882 -1.560 0.163 C12 F51 3 F51 C01 C3 C 0 1 N N N -5.145 35.235 -5.069 0.946 2.245 -0.201 C01 F51 4 F51 C02 C4 C 0 1 Y N N -4.811 36.040 -3.812 1.677 0.933 -0.077 C02 F51 5 F51 C03 C5 C 0 1 Y N N -3.896 37.089 -3.933 3.065 0.902 -0.072 C03 F51 6 F51 C04 C6 C 0 1 N N N -3.253 37.426 -5.278 3.864 2.140 -0.187 C04 F51 7 F51 C07 C7 C 0 1 Y N N -3.579 37.837 -2.781 3.702 -0.407 0.054 C07 F51 8 F51 C08 C8 C 0 1 Y N N -2.668 38.911 -2.810 5.093 -0.566 0.072 C08 F51 9 F51 C09 C9 C 0 1 Y N N -2.414 39.594 -1.626 5.605 -1.825 0.193 C09 F51 10 F51 C14 C10 C 0 1 Y N N -5.375 35.758 -2.559 0.960 -0.269 0.035 C14 F51 11 F51 C15 C11 C 0 1 Y N N -6.400 34.661 -2.250 -0.521 -0.221 0.028 C15 F51 12 F51 C16 C12 C 0 1 Y N N -7.592 34.566 -2.956 -1.187 0.854 0.618 C16 F51 13 F51 C17 C13 C 0 1 Y N N -8.515 33.584 -2.636 -2.563 0.899 0.611 C17 F51 14 F51 C18 C14 C 0 1 Y N N -8.256 32.704 -1.599 -3.292 -0.130 0.015 C18 F51 15 F51 C19 C15 C 0 1 Y N N -9.288 31.641 -1.239 -4.774 -0.081 0.007 C19 F51 16 F51 C20 C16 C 0 1 Y N N -9.772 31.610 0.060 -5.505 -1.108 -0.588 C20 F51 17 F51 C21 C17 C 0 1 Y N N -10.719 30.672 0.433 -6.884 -1.057 -0.591 C21 F51 18 F51 C22 C18 C 0 1 Y N N -11.189 29.767 -0.503 -7.541 0.011 -0.007 C22 F51 19 F51 C23 C19 C 0 1 Y N N -10.713 29.802 -1.805 -6.821 1.033 0.585 C23 F51 20 F51 C24 C20 C 0 1 Y N N -9.765 30.742 -2.178 -5.442 0.990 0.600 C24 F51 21 F51 C25 C21 C 0 1 Y N N -7.081 32.811 -0.873 -2.627 -1.205 -0.574 C25 F51 22 F51 C26 C22 C 0 1 Y N N -6.157 33.793 -1.196 -1.250 -1.248 -0.572 C26 F51 23 F51 N13 N2 N 0 1 Y N N -5.040 36.502 -1.521 1.556 -1.438 0.148 N13 F51 24 F51 O05 O1 O 0 1 N N N -2.056 37.107 -5.508 4.230 2.595 -1.401 O05 F51 25 F51 O06 O2 O 0 1 N N N -3.921 38.026 -6.160 4.190 2.747 0.813 O06 F51 26 F51 H1 H1 H 0 1 N N N -4.327 37.998 0.514 2.918 -3.711 0.368 H1 F51 27 F51 H2 H2 H 0 1 N N N -4.446 34.391 -5.161 0.769 2.658 0.793 H2 F51 28 F51 H3 H3 H 0 1 N N N -6.174 34.852 -4.997 1.549 2.944 -0.781 H3 F51 29 F51 H4 H4 H 0 1 N N N -5.056 35.883 -5.954 -0.008 2.084 -0.703 H4 F51 30 F51 H5 H5 H 0 1 N N N -2.179 39.197 -3.729 5.746 0.290 -0.009 H5 F51 31 F51 H6 H6 H 0 1 N N N -1.718 40.420 -1.632 6.677 -1.958 0.207 H6 F51 32 F51 H7 H7 H 0 1 N N N -7.800 35.260 -3.757 -0.623 1.651 1.079 H7 F51 33 F51 H8 H8 H 0 1 N N N -9.436 33.505 -3.195 -3.079 1.732 1.067 H8 F51 34 F51 H9 H9 H 0 1 N N N -9.408 32.322 0.785 -4.993 -1.942 -1.045 H9 F51 35 F51 H10 H10 H 0 1 N N N -11.089 30.646 1.447 -7.451 -1.852 -1.052 H10 F51 36 F51 H11 H11 H 0 1 N N N -11.928 29.032 -0.219 -8.621 0.046 -0.012 H11 F51 37 F51 H12 H12 H 0 1 N N N -11.083 29.094 -2.532 -7.339 1.864 1.039 H12 F51 38 F51 H13 H13 H 0 1 N N N -9.401 30.773 -3.194 -4.880 1.788 1.062 H13 F51 39 F51 H14 H14 H 0 1 N N N -6.885 32.131 -0.057 -3.191 -2.002 -1.036 H14 F51 40 F51 H15 H15 H 0 1 N N N -5.245 33.882 -0.625 -0.735 -2.078 -1.033 H15 F51 41 F51 H16 H16 H 0 1 N N N -1.815 37.389 -6.383 4.752 3.409 -1.426 H16 F51 42 # 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 F51 O06 C04 DOUB N N 1 F51 O05 C04 SING N N 2 F51 C04 C03 SING N N 3 F51 C01 C02 SING N N 4 F51 C03 C02 DOUB Y N 5 F51 C03 C07 SING Y N 6 F51 C02 C14 SING Y N 7 F51 C16 C17 DOUB Y N 8 F51 C16 C15 SING Y N 9 F51 C08 C07 DOUB Y N 10 F51 C08 C09 SING Y N 11 F51 C07 C12 SING Y N 12 F51 C17 C18 SING Y N 13 F51 C14 C15 SING N N 14 F51 C14 N13 DOUB Y N 15 F51 C15 C26 DOUB Y N 16 F51 C24 C23 DOUB Y N 17 F51 C24 C19 SING Y N 18 F51 C23 C22 SING Y N 19 F51 C09 N10 DOUB Y N 20 F51 C18 C19 SING N N 21 F51 C18 C25 DOUB Y N 22 F51 C12 N13 SING Y N 23 F51 C12 C11 DOUB Y N 24 F51 C19 C20 DOUB Y N 25 F51 C26 C25 SING Y N 26 F51 C22 C21 DOUB Y N 27 F51 N10 C11 SING Y N 28 F51 C20 C21 SING Y N 29 F51 C11 H1 SING N N 30 F51 C01 H2 SING N N 31 F51 C01 H3 SING N N 32 F51 C01 H4 SING N N 33 F51 C08 H5 SING N N 34 F51 C09 H6 SING N N 35 F51 C16 H7 SING N N 36 F51 C17 H8 SING N N 37 F51 C20 H9 SING N N 38 F51 C21 H10 SING N N 39 F51 C22 H11 SING N N 40 F51 C23 H12 SING N N 41 F51 C24 H13 SING N N 42 F51 C25 H14 SING N N 43 F51 C26 H15 SING N N 44 F51 O05 H16 SING N N 45 # 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 F51 SMILES ACDLabs 12.01 "n2cc1nc(c(C)c(c1cc2)C(O)=O)c3ccc(cc3)c4ccccc4" F51 InChI InChI 1.03 "InChI=1S/C22H16N2O2/c1-14-20(22(25)26)18-11-12-23-13-19(18)24-21(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,26)" F51 InChIKey InChI 1.03 QTJZVPVLAFKPGP-UHFFFAOYSA-N F51 SMILES_CANONICAL CACTVS 3.385 "Cc1c(nc2cnccc2c1C(O)=O)c3ccc(cc3)c4ccccc4" F51 SMILES CACTVS 3.385 "Cc1c(nc2cnccc2c1C(O)=O)c3ccc(cc3)c4ccccc4" F51 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c2ccncc2nc1c3ccc(cc3)c4ccccc4)C(=O)O" F51 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c2ccncc2nc1c3ccc(cc3)c4ccccc4)C(=O)O" # 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 F51 "SYSTEMATIC NAME" ACDLabs 12.01 ;2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid ; F51 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-methyl-2-(4-phenylphenyl)-1,7-naphthyridine-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F51 "Create component" 2018-02-27 RCSB F51 "Initial release" 2018-05-23 RCSB #