data_4FX # _chem_comp.id 4FX _chem_comp.name "6-[(2-methoxybenzyl)amino]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-17 _chem_comp.pdbx_modified_date 2016-03-11 _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 257.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4FX _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 4YQ6 _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 4FX C6 C1 C 0 1 Y N N -19.714 40.918 -13.537 4.614 1.885 0.335 C6 4FX 1 4FX C5 C2 C 0 1 Y N N -19.053 42.096 -13.872 5.320 0.705 0.474 C5 4FX 2 4FX C13 C3 C 0 1 Y N N -21.055 40.492 -8.461 -2.927 0.355 -1.117 C13 4FX 3 4FX C7 C4 C 0 1 Y N N -19.232 40.116 -12.517 3.287 1.858 -0.054 C7 4FX 4 4FX C4 C5 C 0 1 Y N N -17.907 42.473 -13.185 4.701 -0.505 0.225 C4 4FX 5 4FX C12 C6 C 0 1 Y N N -19.885 40.092 -9.121 -1.568 0.440 -0.976 C12 4FX 6 4FX C15 C7 C 0 1 Y N N -19.712 42.028 -7.174 -3.057 -0.186 1.230 C15 4FX 7 4FX C14 C8 C 0 1 Y N N -20.958 41.479 -7.474 -3.699 0.037 0.011 C14 4FX 8 4FX C8 C9 C 0 1 Y N N -18.088 40.491 -11.831 2.666 0.652 -0.310 C8 4FX 9 4FX C3 C10 C 0 1 Y N N -17.426 41.672 -12.158 3.371 -0.535 -0.166 C3 4FX 10 4FX C11 C11 C 0 1 Y N N -18.676 40.688 -8.770 -0.995 0.210 0.273 C11 4FX 11 4FX C17 C12 C 0 1 N N N -22.153 41.960 -6.726 -5.168 -0.059 -0.090 C17 4FX 12 4FX C1 C13 C 0 1 N N N -15.749 43.298 -11.602 3.548 -2.904 -0.249 C1 4FX 13 4FX C9 C14 C 0 1 N N N -17.574 39.632 -10.725 1.220 0.623 -0.734 C9 4FX 14 4FX N16 N1 N 0 1 Y N N -18.605 41.630 -7.817 -1.747 -0.089 1.324 N16 4FX 15 4FX N18 N2 N 0 1 N N N -22.114 43.212 -6.016 -5.900 -0.365 0.999 N18 4FX 16 4FX N10 N3 N 0 1 N N N -17.466 40.275 -9.441 0.379 0.294 0.419 N10 4FX 17 4FX O19 O1 O 0 1 N N N -23.168 41.276 -6.716 -5.718 0.137 -1.157 O19 4FX 18 4FX O2 O2 O 0 1 N N N -16.290 42.027 -11.461 2.760 -1.724 -0.412 O2 4FX 19 4FX H1 H1 H 0 1 N N N -20.605 40.629 -14.074 5.098 2.830 0.535 H1 4FX 20 4FX H2 H2 H 0 1 N N N -19.433 42.719 -14.669 6.356 0.729 0.778 H2 4FX 21 4FX H3 H3 H 0 1 N N N -22.008 40.049 -8.708 -3.395 0.533 -2.074 H3 4FX 22 4FX H4 H4 H 0 1 N N N -19.745 39.202 -12.257 2.737 2.782 -0.158 H4 4FX 23 4FX H5 H5 H 0 1 N N N -17.392 43.385 -13.448 5.253 -1.427 0.333 H5 4FX 24 4FX H6 H6 H 0 1 N N N -19.920 39.334 -9.889 -0.946 0.682 -1.825 H6 4FX 25 4FX H7 H7 H 0 1 N N N -19.637 42.788 -6.410 -3.640 -0.431 2.105 H7 4FX 26 4FX H8 H8 H 0 1 N N N -14.853 43.388 -10.970 2.941 -3.781 -0.476 H8 4FX 27 4FX H9 H9 H 0 1 N N N -15.474 43.465 -12.654 4.402 -2.868 -0.926 H9 4FX 28 4FX H10 H10 H 0 1 N N N -16.491 44.049 -11.293 3.903 -2.965 0.780 H10 4FX 29 4FX H11 H11 H 0 1 N N N -18.254 38.774 -10.618 0.936 1.601 -1.124 H11 4FX 30 4FX H12 H12 H 0 1 N N N -16.574 39.274 -11.010 1.084 -0.131 -1.510 H12 4FX 31 4FX H13 H13 H 0 1 N N N -22.918 43.526 -5.512 -5.461 -0.522 1.850 H13 4FX 32 4FX H14 H14 H 0 1 N N N -21.282 43.767 -6.027 -6.865 -0.429 0.933 H14 4FX 33 4FX H15 H15 H 0 1 N N N -16.994 39.638 -8.831 0.785 0.135 1.286 H15 4FX 34 # 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 4FX C5 C6 DOUB Y N 1 4FX C5 C4 SING Y N 2 4FX C6 C7 SING Y N 3 4FX C4 C3 DOUB Y N 4 4FX C7 C8 DOUB Y N 5 4FX C3 C8 SING Y N 6 4FX C3 O2 SING N N 7 4FX C8 C9 SING N N 8 4FX C1 O2 SING N N 9 4FX C9 N10 SING N N 10 4FX N10 C11 SING N N 11 4FX C12 C11 DOUB Y N 12 4FX C12 C13 SING Y N 13 4FX C11 N16 SING Y N 14 4FX C13 C14 DOUB Y N 15 4FX N16 C15 DOUB Y N 16 4FX C14 C15 SING Y N 17 4FX C14 C17 SING N N 18 4FX C17 O19 DOUB N N 19 4FX C17 N18 SING N N 20 4FX C6 H1 SING N N 21 4FX C5 H2 SING N N 22 4FX C13 H3 SING N N 23 4FX C7 H4 SING N N 24 4FX C4 H5 SING N N 25 4FX C12 H6 SING N N 26 4FX C15 H7 SING N N 27 4FX C1 H8 SING N N 28 4FX C1 H9 SING N N 29 4FX C1 H10 SING N N 30 4FX C9 H11 SING N N 31 4FX C9 H12 SING N N 32 4FX N18 H13 SING N N 33 4FX N18 H14 SING N N 34 4FX N10 H15 SING N N 35 # 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 4FX SMILES ACDLabs 12.01 "c2cc(CNc1ccc(cn1)C(=O)N)c(cc2)OC" 4FX InChI InChI 1.03 "InChI=1S/C14H15N3O2/c1-19-12-5-3-2-4-10(12)8-16-13-7-6-11(9-17-13)14(15)18/h2-7,9H,8H2,1H3,(H2,15,18)(H,16,17)" 4FX InChIKey InChI 1.03 OZFDPNFXJQTLGG-UHFFFAOYSA-N 4FX SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1CNc2ccc(cn2)C(N)=O" 4FX SMILES CACTVS 3.385 "COc1ccccc1CNc2ccc(cn2)C(N)=O" 4FX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccccc1CNc2ccc(cn2)C(=O)N" 4FX SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccccc1CNc2ccc(cn2)C(=O)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 4FX "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(2-methoxybenzyl)amino]pyridine-3-carboxamide" 4FX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[(2-methoxyphenyl)methylamino]pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4FX "Create component" 2015-03-17 RCSB 4FX "Initial release" 2016-03-16 RCSB #