data_F44
# 
_chem_comp.id                                    F44 
_chem_comp.name                                  "2,2'-(propane-1,3-diyl)dipyridine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 N2" 
_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                    2018-12-28 
_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                        198.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F44 
_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        6CIW 
_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 
F44 C1  C1  C 0 1 Y N N -8.937  -25.249 -0.108 -3.456 0.667  0.909  C1  F44 1  
F44 C3  C2  C 0 1 Y N N -8.417  -24.808 2.222  -4.684 -1.091 -0.127 C3  F44 2  
F44 C13 C3  C 0 1 Y N N -11.111 -21.930 1.339  4.687  -1.087 0.130  C13 F44 3  
F44 C15 C4  C 0 1 Y N N -10.954 -22.532 -0.964 3.456  0.668  -0.908 C15 F44 4  
F44 C14 C5  C 0 1 Y N N -11.705 -22.435 0.192  4.584  -0.138 -0.875 C14 F44 5  
F44 C2  C6  C 0 1 Y N N -9.255  -25.364 1.253  -4.584 -0.139 0.875  C2  F44 6  
F44 C8  C7  C 0 1 N N N -7.621  -22.958 -2.330 0.000  0.486  0.000  C8  F44 7  
F44 C7  C8  C 0 1 N N N -7.501  -24.446 -1.961 -1.249 1.370  -0.027 C7  F44 8  
F44 C9  C9  C 0 1 N N N -8.973  -22.260 -2.324 1.249  1.370  0.028  C9  F44 9  
F44 C10 C10 C 0 1 Y N N -9.628  -22.104 -0.962 2.479  0.500  0.055  C10 F44 10 
F44 C12 C11 C 0 1 Y N N -9.771  -21.540 1.317  3.667  -1.201 1.056  C12 F44 11 
F44 C6  C12 C 0 1 Y N N -7.786  -24.580 -0.462 -2.479 0.499  -0.054 C6  F44 12 
F44 C4  C13 C 0 1 Y N N -7.258  -24.112 1.836  -3.669 -1.198 -1.059 C4  F44 13 
F44 N11 N1  N 0 1 Y N N -8.998  -21.578 0.189  2.609  -0.418 0.994  N11 F44 14 
F44 N5  N2  N 0 1 Y N N -6.953  -24.036 0.525  -2.611 -0.414 -0.996 N5  F44 15 
F44 H1  H1  H 0 1 N N N -9.581  -25.676 -0.863 -3.344 1.420  1.675  H1  F44 16 
F44 H2  H2  H 0 1 N N N -8.660  -24.913 3.269  -5.548 -1.736 -0.184 H2  F44 17 
F44 H3  H3  H 0 1 N N N -11.685 -21.839 2.249  5.552  -1.732 0.187  H3  F44 18 
F44 H4  H4  H 0 1 N N N -11.392 -22.937 -1.864 3.344  1.421  -1.674 H4  F44 19 
F44 H5  H5  H 0 1 N N N -12.739 -22.748 0.202  5.364  -0.029 -1.614 H5  F44 20 
F44 H6  H6  H 0 1 N N N -10.152 -25.885 1.553  -5.365 -0.027 1.612  H6  F44 21 
F44 H7  H7  H 0 1 N N N -7.219  -22.854 -3.349 -0.019 -0.143 0.890  H7  F44 22 
F44 H8  H8  H 0 1 N N N -6.981  -22.407 -1.625 0.020  -0.143 -0.890 H8  F44 23 
F44 H9  H9  H 0 1 N N N -8.232  -25.034 -2.535 -1.268 1.999  0.863  H9  F44 24 
F44 H10 H10 H 0 1 N N N -6.485  -24.806 -2.183 -1.229 1.999  -0.916 H10 F44 25 
F44 H11 H11 H 0 1 N N N -8.836  -21.255 -2.750 1.269  1.999  -0.862 H11 F44 26 
F44 H12 H12 H 0 1 N N N -9.655  -22.840 -2.963 1.230  1.999  0.918  H12 F44 27 
F44 H13 H13 H 0 1 N N N -9.322  -21.191 2.235  3.738  -1.941 1.840  H13 F44 28 
F44 H14 H14 H 0 1 N N N -6.624  -23.647 2.576  -3.744 -1.931 -1.848 H14 F44 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 
F44 C8  C9  SING N N 1  
F44 C8  C7  SING N N 2  
F44 C9  C10 SING N N 3  
F44 C7  C6  SING N N 4  
F44 C15 C10 DOUB Y N 5  
F44 C15 C14 SING Y N 6  
F44 C10 N11 SING Y N 7  
F44 C6  C1  DOUB Y N 8  
F44 C6  N5  SING Y N 9  
F44 C1  C2  SING Y N 10 
F44 N11 C12 DOUB Y N 11 
F44 C14 C13 DOUB Y N 12 
F44 N5  C4  DOUB Y N 13 
F44 C2  C3  DOUB Y N 14 
F44 C12 C13 SING Y N 15 
F44 C4  C3  SING Y N 16 
F44 C1  H1  SING N N 17 
F44 C3  H2  SING N N 18 
F44 C13 H3  SING N N 19 
F44 C15 H4  SING N N 20 
F44 C14 H5  SING N N 21 
F44 C2  H6  SING N N 22 
F44 C8  H7  SING N N 23 
F44 C8  H8  SING N N 24 
F44 C7  H9  SING N N 25 
F44 C7  H10 SING N N 26 
F44 C9  H11 SING N N 27 
F44 C9  H12 SING N N 28 
F44 C12 H13 SING N N 29 
F44 C4  H14 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 
F44 SMILES           ACDLabs              12.01 c1cccnc1CCCc2ccccn2                                                                   
F44 InChI            InChI                1.03  "InChI=1S/C13H14N2/c1-3-10-14-12(6-1)8-5-9-13-7-2-4-11-15-13/h1-4,6-7,10-11H,5,8-9H2" 
F44 InChIKey         InChI                1.03  UHPWYBATPHCMGD-UHFFFAOYSA-N                                                           
F44 SMILES_CANONICAL CACTVS               3.385 "C(Cc1ccccn1)Cc2ccccn2"                                                               
F44 SMILES           CACTVS               3.385 "C(Cc1ccccn1)Cc2ccccn2"                                                               
F44 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CCCc2ccccn2"                                                               
F44 SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CCCc2ccccn2"                                                               
# 
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 
F44 "SYSTEMATIC NAME" ACDLabs              12.01 "2,2'-(propane-1,3-diyl)dipyridine" 
F44 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(3-pyridin-2-ylpropyl)pyridine"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
F44 "Create component" 2018-02-27 RCSB 
F44 "Initial release"  2019-01-02 RCSB 
# 
