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 
# 
