data_8F7
# 
_chem_comp.id                                    8F7 
_chem_comp.name                                  "3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-02 
_chem_comp.pdbx_modified_date                    2017-04-28 
_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                        330.426 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8F7 
_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        5UNW 
_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 
8F7 N28 N1  N 0 1 N N N 2.544  5.362  26.330 4.918  -4.274 0.044  N28 8F7 1  
8F7 C27 C1  C 0 1 N N N 3.492  4.697  26.397 4.544  -3.201 0.037  C27 8F7 2  
8F7 C23 C2  C 0 1 Y N N 4.526  3.939  26.512 4.072  -1.849 0.028  C23 8F7 3  
8F7 C24 C3  C 0 1 Y N N 4.534  3.026  27.557 4.960  -0.795 0.254  C24 8F7 4  
8F7 C25 C4  C 0 1 Y N N 5.613  2.174  27.741 4.499  0.505  0.244  C25 8F7 5  
8F7 C29 C5  C 0 1 N N N 5.543  1.200  28.897 5.455  1.644  0.487  C29 8F7 6  
8F7 N30 N2  N 0 1 N N N 6.679  0.260  28.916 6.018  2.093  -0.794 N30 8F7 7  
8F7 C31 C6  C 0 1 N N N 6.174  -1.082 28.585 6.957  3.205  -0.595 C31 8F7 8  
8F7 C22 C7  C 0 1 Y N N 5.615  4.011  25.639 2.723  -1.578 -0.212 C22 8F7 9  
8F7 C21 C8  C 0 1 Y N N 6.713  3.165  25.814 2.276  -0.273 -0.219 C21 8F7 10 
8F7 C26 C9  C 0 1 Y N N 6.706  2.242  26.867 3.160  0.766  0.010  C26 8F7 11 
8F7 C13 C10 C 0 1 N N N 7.889  3.249  24.852 0.821  0.021  -0.478 C13 8F7 12 
8F7 C12 C11 C 0 1 N N N 9.220  3.223  25.601 0.060  0.036  0.849  C12 8F7 13 
8F7 C08 C12 C 0 1 Y N N 10.378 2.960  24.661 -1.396 0.331  0.590  C08 8F7 14 
8F7 C09 C13 C 0 1 Y N N 11.221 1.866  24.879 -2.258 -0.699 0.364  C09 8F7 15 
8F7 C07 C14 C 0 1 Y N N 10.622 3.817  23.588 -1.839 1.651  0.590  C07 8F7 16 
8F7 C06 C15 C 0 1 Y N N 11.695 3.564  22.728 -3.149 1.948  0.365  C06 8F7 17 
8F7 C05 C16 C 0 1 Y N N 12.528 2.465  22.932 -4.065 0.912  0.129  C05 8F7 18 
8F7 C04 C17 C 0 1 Y N N 13.595 2.209  22.071 -5.429 1.181  -0.108 C04 8F7 19 
8F7 C11 C18 C 0 1 N N N 13.843 3.109  20.902 -5.948 2.595  -0.117 C11 8F7 20 
8F7 C03 C19 C 0 1 Y N N 14.417 1.111  22.300 -6.265 0.129  -0.330 C03 8F7 21 
8F7 C02 C20 C 0 1 Y N N 14.157 0.281  23.402 -5.760 -1.180 -0.318 C02 8F7 22 
8F7 N02 N3  N 0 1 N N N 14.949 -0.798 23.635 -6.624 -2.241 -0.546 N02 8F7 23 
8F7 N01 N4  N 0 1 Y N N 13.110 0.543  24.232 -4.485 -1.425 -0.096 N01 8F7 24 
8F7 C10 C21 C 0 1 Y N N 12.296 1.614  24.023 -3.616 -0.431 0.122  C10 8F7 25 
8F7 H1  H1  H 0 1 N N N 3.693  2.978  28.233 6.005  -0.997 0.436  H1  8F7 26 
8F7 H2  H2  H 0 1 N N N 5.541  1.770  29.838 4.924  2.470  0.960  H2  8F7 27 
8F7 H3  H3  H 0 1 N N N 4.610  0.623  28.816 6.261  1.309  1.140  H3  8F7 28 
8F7 H4  H4  H 0 1 N N N 7.094  0.250  29.826 5.287  2.348  -1.440 H4  8F7 29 
8F7 H6  H6  H 0 1 N N N 7.007  -1.800 28.594 7.773  2.880  0.051  H6  8F7 30 
8F7 H7  H7  H 0 1 N N N 5.422  -1.384 29.328 7.359  3.517  -1.559 H7  8F7 31 
8F7 H8  H8  H 0 1 N N N 5.715  -1.065 27.585 6.437  4.042  -0.130 H8  8F7 32 
8F7 H9  H9  H 0 1 N N N 5.608  4.723  24.827 2.032  -2.388 -0.391 H9  8F7 33 
8F7 H10 H10 H 0 1 N N N 7.547  1.579  27.006 2.805  1.786  0.004  H10 8F7 34 
8F7 H11 H11 H 0 1 N N N 7.818  4.186  24.280 0.727  0.993  -0.962 H11 8F7 35 
8F7 H12 H12 H 0 1 N N N 7.849  2.394  24.162 0.404  -0.749 -1.127 H12 8F7 36 
8F7 H13 H13 H 0 1 N N N 9.188  2.428  26.360 0.153  -0.936 1.332  H13 8F7 37 
8F7 H14 H14 H 0 1 N N N 9.372  4.195  26.094 0.476  0.807  1.498  H14 8F7 38 
8F7 H15 H15 H 0 1 N N N 11.039 1.210  25.717 -1.899 -1.718 0.371  H15 8F7 39 
8F7 H16 H16 H 0 1 N N N 9.985  4.673  23.422 -1.134 2.449  0.772  H16 8F7 40 
8F7 H17 H17 H 0 1 N N N 11.881 4.227  21.896 -3.481 2.976  0.372  H17 8F7 41 
8F7 H18 H18 H 0 1 N N N 13.285 2.740  20.029 -6.261 2.874  0.889  H18 8F7 42 
8F7 H19 H19 H 0 1 N N N 13.509 4.128  21.146 -5.159 3.270  -0.451 H19 8F7 43 
8F7 H20 H20 H 0 1 N N N 14.918 3.122  20.671 -6.798 2.667  -0.795 H20 8F7 44 
8F7 H21 H21 H 0 1 N N N 15.244 0.900  21.639 -7.315 0.302  -0.515 H21 8F7 45 
8F7 H22 H22 H 0 1 N N N 14.623 -1.282 24.447 -7.565 -2.074 -0.711 H22 8F7 46 
8F7 H23 H23 H 0 1 N N N 14.917 -1.411 22.846 -6.286 -3.151 -0.540 H23 8F7 47 
# 
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 
8F7 C11 C04 SING N N 1  
8F7 C04 C03 DOUB Y N 2  
8F7 C04 C05 SING Y N 3  
8F7 C03 C02 SING Y N 4  
8F7 C06 C05 DOUB Y N 5  
8F7 C06 C07 SING Y N 6  
8F7 C05 C10 SING Y N 7  
8F7 C02 N02 SING N N 8  
8F7 C02 N01 DOUB Y N 9  
8F7 C07 C08 DOUB Y N 10 
8F7 C10 N01 SING Y N 11 
8F7 C10 C09 DOUB Y N 12 
8F7 C08 C09 SING Y N 13 
8F7 C08 C12 SING N N 14 
8F7 C13 C12 SING N N 15 
8F7 C13 C21 SING N N 16 
8F7 C22 C21 DOUB Y N 17 
8F7 C22 C23 SING Y N 18 
8F7 C21 C26 SING Y N 19 
8F7 N28 C27 TRIP N N 20 
8F7 C27 C23 SING N N 21 
8F7 C23 C24 DOUB Y N 22 
8F7 C26 C25 DOUB Y N 23 
8F7 C24 C25 SING Y N 24 
8F7 C25 C29 SING N N 25 
8F7 C31 N30 SING N N 26 
8F7 C29 N30 SING N N 27 
8F7 C24 H1  SING N N 28 
8F7 C29 H2  SING N N 29 
8F7 C29 H3  SING N N 30 
8F7 N30 H4  SING N N 31 
8F7 C31 H6  SING N N 32 
8F7 C31 H7  SING N N 33 
8F7 C31 H8  SING N N 34 
8F7 C22 H9  SING N N 35 
8F7 C26 H10 SING N N 36 
8F7 C13 H11 SING N N 37 
8F7 C13 H12 SING N N 38 
8F7 C12 H13 SING N N 39 
8F7 C12 H14 SING N N 40 
8F7 C09 H15 SING N N 41 
8F7 C07 H16 SING N N 42 
8F7 C06 H17 SING N N 43 
8F7 C11 H18 SING N N 44 
8F7 C11 H19 SING N N 45 
8F7 C11 H20 SING N N 46 
8F7 C03 H21 SING N N 47 
8F7 N02 H22 SING N N 48 
8F7 N02 H23 SING N N 49 
# 
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 
8F7 SMILES           ACDLabs              12.01 "N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)n3)C"                                                                                        
8F7 InChI            InChI                1.03  "InChI=1S/C21H22N4/c1-14-7-21(23)25-20-11-15(5-6-19(14)20)3-4-16-8-17(12-22)10-18(9-16)13-24-2/h5-11,24H,3-4,13H2,1-2H3,(H2,23,25)" 
8F7 InChIKey         InChI                1.03  RWCOIXDPXHFMEG-UHFFFAOYSA-N                                                                                                         
8F7 SMILES_CANONICAL CACTVS               3.385 "CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N"                                                                                          
8F7 SMILES           CACTVS               3.385 "CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N"                                                                                          
8F7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)N"                                                                                          
8F7 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)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 
8F7 "SYSTEMATIC NAME" ACDLabs              12.01 "3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile"        
8F7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-(2-azanyl-4-methyl-quinolin-7-yl)ethyl]-5-(methylaminomethyl)benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8F7 "Create component" 2017-02-02 RCSB 
8F7 "Initial release"  2017-05-03 RCSB 
# 
