data_F63
# 
_chem_comp.id                                    F63 
_chem_comp.name                                  "N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-10-29 
_chem_comp.pdbx_modified_date                    2011-10-14 
_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                        204.225 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F63 
_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        3PB5 
_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 
F63 O1   O1   O 0 1 N N N -1.830 0.683  10.958 -1.277 1.549  0.226  O1   F63 1  
F63 N2   N2   N 0 1 Y N N -0.151 3.589  9.580  -4.165 -0.574 0.375  N2   F63 2  
F63 C3   C3   C 0 1 Y N N -0.420 2.452  10.269 -3.397 0.491  0.490  C3   F63 3  
F63 C4   C4   C 0 1 Y N N -1.703 1.919  10.381 -2.065 0.449  0.105  C4   F63 4  
F63 C5   C5   C 0 1 Y N N -2.756 2.560  9.730  -1.547 -0.737 -0.407 C5   F63 5  
F63 C6   C6   C 0 1 Y N N -2.510 3.761  9.062  -2.389 -1.832 -0.512 C6   F63 6  
F63 C7   C7   C 0 1 Y N N -1.206 4.241  9.028  -3.706 -1.712 -0.107 C7   F63 7  
F63 C8   C8   C 0 1 Y N N -2.976 0.008  10.883 0.057  1.404  0.018  C8   F63 8  
F63 O9   O9   O 0 1 Y N N -4.040 0.553  11.547 0.699  0.242  -0.186 O9   F63 9  
F63 C10  C10  C 0 1 Y N N -5.110 -0.264 11.288 2.013  0.479  -0.354 C10  F63 10 
F63 C11  C11  C 0 1 Y N N -4.711 -1.359 10.545 2.223  1.804  -0.258 C11  F63 11 
F63 C12  C12  C 0 1 Y N N -3.327 -1.185 10.287 0.965  2.404  -0.023 C12  F63 12 
F63 C13  C13  C 0 1 N N N -6.366 0.094  12.000 3.070  -0.564 -0.608 C13  F63 13 
F63 N14  N14  N 0 1 N N N -7.301 0.743  11.084 3.612  -1.033 0.675  N14  F63 14 
F63 C15  C15  C 0 1 N N N -7.762 -0.205 10.067 4.648  -2.054 0.467  C15  F63 15 
F63 H3   H3   H 0 1 N N N 0.397  1.937  10.753 -3.809 1.406  0.889  H3   F63 16 
F63 H5   H5   H 0 1 N N N -3.748 2.133  9.742  -0.515 -0.802 -0.717 H5   F63 17 
F63 H6   H6   H 0 1 N N N -3.312 4.303  8.584  -2.022 -2.769 -0.905 H6   F63 18 
F63 H7   H7   H 0 1 N N N -1.022 5.184  8.535  -4.367 -2.563 -0.185 H7   F63 19 
F63 H11  H11  H 0 1 N N N -5.330 -2.184 10.224 3.172  2.312  -0.347 H11  F63 20 
F63 H12  H12  H 0 1 N N N -2.680 -1.851 9.736  0.767  3.459  0.101  H12  F63 21 
F63 H13  H13  H 0 1 N N N -6.828 -0.821 12.400 2.631  -1.403 -1.146 H13  F63 22 
F63 H13A H13A H 0 0 N N N -6.130 0.783  12.824 3.873  -0.130 -1.204 H13A F63 23 
F63 HN14 HN14 H 0 0 N N N -8.089 1.077  11.602 3.967  -0.263 1.221  HN14 F63 24 
F63 H15  H15  H 0 1 N N N -8.464 0.299  9.387  4.220  -2.904 -0.064 H15  F63 25 
F63 H15A H15A H 0 0 N N N -6.899 -0.576 9.494  5.462  -1.630 -0.122 H15A F63 26 
F63 H15B H15B H 0 0 N N N -8.269 -1.050 10.556 5.032  -2.384 1.432  H15B F63 27 
# 
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 
F63 C4  O1   SING N N 1  
F63 C8  O1   SING N N 2  
F63 C7  N2   DOUB Y N 3  
F63 N2  C3   SING Y N 4  
F63 C3  C4   DOUB Y N 5  
F63 C3  H3   SING N N 6  
F63 C5  C4   SING Y N 7  
F63 C6  C5   DOUB Y N 8  
F63 C5  H5   SING N N 9  
F63 C7  C6   SING Y N 10 
F63 C6  H6   SING N N 11 
F63 C7  H7   SING N N 12 
F63 C12 C8   DOUB Y N 13 
F63 C8  O9   SING Y N 14 
F63 C10 O9   SING Y N 15 
F63 C11 C10  DOUB Y N 16 
F63 C10 C13  SING N N 17 
F63 C12 C11  SING Y N 18 
F63 C11 H11  SING N N 19 
F63 C12 H12  SING N N 20 
F63 N14 C13  SING N N 21 
F63 C13 H13  SING N N 22 
F63 C13 H13A SING N N 23 
F63 C15 N14  SING N N 24 
F63 N14 HN14 SING N N 25 
F63 C15 H15  SING N N 26 
F63 C15 H15A SING N N 27 
F63 C15 H15B SING N N 28 
# 
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 
F63 SMILES           ACDLabs              12.01 "n2cc(Oc1oc(cc1)CNC)ccc2"                                                          
F63 SMILES_CANONICAL CACTVS               3.370 "CNCc1oc(Oc2cccnc2)cc1"                                                            
F63 SMILES           CACTVS               3.370 "CNCc1oc(Oc2cccnc2)cc1"                                                            
F63 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNCc1ccc(o1)Oc2cccnc2"                                                            
F63 SMILES           "OpenEye OEToolkits" 1.7.0 "CNCc1ccc(o1)Oc2cccnc2"                                                            
F63 InChI            InChI                1.03  "InChI=1S/C11H12N2O2/c1-12-7-10-4-5-11(15-10)14-9-3-2-6-13-8-9/h2-6,8,12H,7H2,1H3" 
F63 InChIKey         InChI                1.03  MUKCVLFJCGZPKF-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 
F63 "SYSTEMATIC NAME" ACDLabs              12.01 "N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine" 
F63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-methyl-1-(5-pyridin-3-yloxyfuran-2-yl)methanamine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
F63 "Create component"     2010-10-29 RCSB 
F63 "Modify aromatic_flag" 2011-06-04 RCSB 
F63 "Modify descriptor"    2011-06-04 RCSB 
# 
