data_QC1 # _chem_comp.id QC1 _chem_comp.name "3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-22 _chem_comp.pdbx_modified_date 2018-04-13 _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 246.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QC1 _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 6CG1 _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 QC1 F18 F1 F 0 1 N N N 10.457 12.072 50.449 -5.711 0.728 0.050 F18 QC1 1 QC1 C15 C1 C 0 1 Y N N 10.683 10.765 50.661 -4.461 0.218 0.012 C15 QC1 2 QC1 C14 C2 C 0 1 Y N N 10.554 9.839 49.612 -3.803 0.085 -1.199 C14 QC1 3 QC1 C13 C3 C 0 1 Y N N 10.765 8.486 49.880 -2.524 -0.437 -1.237 C13 QC1 4 QC1 C16 C4 C 0 1 Y N N 11.000 10.365 51.966 -3.834 -0.168 1.185 C16 QC1 5 QC1 C17 C5 C 0 1 Y N N 11.212 9.013 52.209 -2.554 -0.689 1.145 C17 QC1 6 QC1 C12 C6 C 0 1 Y N N 11.080 8.062 51.181 -1.901 -0.826 -0.066 C12 QC1 7 QC1 C11 C7 C 0 1 N N N 11.539 6.687 51.507 -0.506 -1.395 -0.108 C11 QC1 8 QC1 N10 N1 N 0 1 N N N 12.769 6.567 51.899 0.469 -0.310 0.023 N10 QC1 9 QC1 C2 C8 C 0 1 Y N N 13.293 5.405 52.417 1.828 -0.592 0.011 C2 QC1 10 QC1 C1 C9 C 0 1 Y N N 14.559 5.360 52.981 2.775 0.448 0.023 C1 QC1 11 QC1 C7 C10 C 0 1 N N N 15.449 6.543 53.091 2.352 1.862 0.047 C7 QC1 12 QC1 O9 O1 O 0 1 N N N 16.558 6.450 53.541 3.270 2.842 -0.057 O9 QC1 13 QC1 O8 O2 O 0 1 N N N 15.053 7.719 52.696 1.175 2.141 0.161 O8 QC1 14 QC1 C3 C11 C 0 1 Y N N 12.604 4.160 52.417 2.278 -1.908 -0.006 C3 QC1 15 QC1 N4 N2 N 0 1 Y N N 13.104 3.007 52.926 3.566 -2.180 -0.016 N4 QC1 16 QC1 C5 C12 C 0 1 Y N N 14.314 2.977 53.438 4.484 -1.232 -0.011 C5 QC1 17 QC1 C6 C13 C 0 1 Y N N 15.060 4.139 53.469 4.132 0.102 0.010 C6 QC1 18 QC1 H1 H1 H 0 1 N N N 10.296 10.169 48.616 -4.290 0.389 -2.114 H1 QC1 19 QC1 H2 H2 H 0 1 N N N 10.686 7.761 49.083 -2.010 -0.540 -2.181 H2 QC1 20 QC1 H3 H3 H 0 1 N N N 11.078 11.089 52.763 -4.344 -0.061 2.131 H3 QC1 21 QC1 H4 H4 H 0 1 N N N 11.482 8.688 53.203 -2.065 -0.990 2.060 H4 QC1 22 QC1 H5 H5 H 0 1 N N N 10.893 6.300 52.309 -0.377 -2.101 0.713 H5 QC1 23 QC1 H6 H6 H 0 1 N N N 16.977 7.302 53.529 2.945 3.752 -0.036 H6 QC1 24 QC1 H7 H7 H 0 1 N N N 11.616 4.132 51.982 1.563 -2.717 -0.010 H7 QC1 25 QC1 H8 H8 H 0 1 N N N 14.720 2.056 53.829 5.529 -1.505 -0.020 H8 QC1 26 QC1 H9 H9 H 0 1 N N N 16.058 4.110 53.880 4.892 0.869 0.018 H9 QC1 27 QC1 H10 H10 H 0 1 N N N 11.414 6.070 50.605 -0.352 -1.909 -1.057 H10 QC1 28 QC1 H11 H11 H 0 1 N N N 13.332 6.789 51.103 0.164 0.607 0.118 H11 QC1 29 # 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 QC1 C14 C13 DOUB Y N 1 QC1 C14 C15 SING Y N 2 QC1 C13 C12 SING Y N 3 QC1 F18 C15 SING N N 4 QC1 C15 C16 DOUB Y N 5 QC1 C12 C11 SING N N 6 QC1 C12 C17 DOUB Y N 7 QC1 C11 N10 SING N N 8 QC1 N10 C2 SING N N 9 QC1 C16 C17 SING Y N 10 QC1 C3 C2 DOUB Y N 11 QC1 C3 N4 SING Y N 12 QC1 C2 C1 SING Y N 13 QC1 O8 C7 DOUB N N 14 QC1 N4 C5 DOUB Y N 15 QC1 C1 C7 SING N N 16 QC1 C1 C6 DOUB Y N 17 QC1 C7 O9 SING N N 18 QC1 C5 C6 SING Y N 19 QC1 C14 H1 SING N N 20 QC1 C13 H2 SING N N 21 QC1 C16 H3 SING N N 22 QC1 C17 H4 SING N N 23 QC1 C11 H5 SING N N 24 QC1 O9 H6 SING N N 25 QC1 C3 H7 SING N N 26 QC1 C5 H8 SING N N 27 QC1 C6 H9 SING N N 28 QC1 C11 H10 SING N N 29 QC1 N10 H11 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 QC1 SMILES ACDLabs 12.01 "Fc1ccc(cc1)CNc2c(C(O)=O)ccnc2" QC1 InChI InChI 1.03 "InChI=1S/C13H11FN2O2/c14-10-3-1-9(2-4-10)7-16-12-8-15-6-5-11(12)13(17)18/h1-6,8,16H,7H2,(H,17,18)" QC1 InChIKey InChI 1.03 LEJXPLDUYCZSQX-UHFFFAOYSA-N QC1 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccncc1NCc2ccc(F)cc2" QC1 SMILES CACTVS 3.385 "OC(=O)c1ccncc1NCc2ccc(F)cc2" QC1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNc2cnccc2C(=O)O)F" QC1 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNc2cnccc2C(=O)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 QC1 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid" QC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(4-fluorophenyl)methylamino]pyridine-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 QC1 "Create component" 2018-02-22 RCSB QC1 "Initial release" 2018-04-18 RCSB #