data_9P4
# 
_chem_comp.id                                    9P4 
_chem_comp.name                                  "7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 F N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-24 
_chem_comp.pdbx_modified_date                    2017-08-11 
_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                        310.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9P4 
_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        5VUP 
_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 
9P4 F23 F1  F 0 1 N N N 3.022  6.933  29.137 -6.860 2.650  0.052  F23 9P4 1  
9P4 C23 C1  C 0 1 Y N N 2.727  5.674  28.762 -6.398 1.406  -0.198 C23 9P4 2  
9P4 C22 C2  C 0 1 Y N N 1.444  5.164  28.949 -6.959 0.639  -1.205 C22 9P4 3  
9P4 N21 N1  N 0 1 Y N N 1.142  3.911  28.583 -6.513 -0.577 -1.454 N21 9P4 4  
9P4 C26 C3  C 0 1 Y N N 2.076  3.124  28.027 -5.524 -1.108 -0.763 C26 9P4 5  
9P4 C24 C4  C 0 1 Y N N 3.709  4.877  28.187 -5.352 0.880  0.548  C24 9P4 6  
9P4 C25 C5  C 0 1 Y N N 3.378  3.580  27.817 -4.915 -0.403 0.258  C25 9P4 7  
9P4 C15 C6  C 0 1 N N N 4.417  2.679  27.186 -3.786 -1.020 1.043  C15 9P4 8  
9P4 C14 C7  C 0 1 N N N 5.711  3.452  26.961 -2.454 -0.688 0.367  C14 9P4 9  
9P4 C13 C8  C 0 1 N N N 6.394  2.951  25.695 -1.308 -1.314 1.164  C13 9P4 10 
9P4 N12 N2  N 0 1 N N N 7.790  3.414  25.611 -0.029 -0.995 0.515  N12 9P4 11 
9P4 C11 C9  C 0 1 N N N 8.550  2.247  25.151 1.097  -1.581 1.254  C11 9P4 12 
9P4 C08 C10 C 0 1 Y N N 9.913  2.495  24.539 2.389  -1.234 0.561  C08 9P4 13 
9P4 C07 C11 C 0 1 Y N N 10.329 3.699  23.956 2.887  -2.081 -0.426 C07 9P4 14 
9P4 C06 C12 C 0 1 Y N N 11.611 3.806  23.392 4.049  -1.790 -1.075 C06 9P4 15 
9P4 C09 C13 C 0 1 Y N N 10.779 1.414  24.581 3.049  -0.093 0.905  C09 9P4 16 
9P4 C10 C14 C 0 1 Y N N 12.056 1.517  24.046 4.253  0.237  0.262  C10 9P4 17 
9P4 N01 N3  N 0 1 Y N N 12.864 0.433  24.117 4.921  1.352  0.580  N01 9P4 18 
9P4 C05 C15 C 0 1 Y N N 12.475 2.704  23.438 4.755  -0.623 -0.746 C05 9P4 19 
9P4 C04 C16 C 0 1 Y N N 13.758 2.759  22.895 5.961  -0.289 -1.396 C04 9P4 20 
9P4 C03 C17 C 0 1 Y N N 14.566 1.620  22.975 6.596  0.859  -1.028 C03 9P4 21 
9P4 C02 C18 C 0 1 Y N N 14.110 0.459  23.608 6.051  1.667  -0.020 C02 9P4 22 
9P4 N02 N4  N 0 1 N N N 14.878 -0.666 23.712 6.708  2.832  0.343  N02 9P4 23 
9P4 H1  H1  H 0 1 N N N 0.683  5.787  29.395 -7.772 1.040  -1.793 H1  9P4 24 
9P4 H2  H2  H 0 1 N N N 1.815  2.117  27.736 -5.187 -2.107 -0.996 H2  9P4 25 
9P4 H3  H3  H 0 1 N N N 4.708  5.258  28.031 -4.894 1.454  1.340  H3  9P4 26 
9P4 H4  H4  H 0 1 N N N 4.041  2.310  26.220 -3.788 -0.622 2.057  H4  9P4 27 
9P4 H5  H5  H 0 1 N N N 4.613  1.827  27.853 -3.916 -2.102 1.077  H5  9P4 28 
9P4 H6  H6  H 0 1 N N N 6.380  3.303  27.821 -2.451 -1.087 -0.647 H6  9P4 29 
9P4 H7  H7  H 0 1 N N N 5.484  4.523  26.855 -2.324 0.394  0.333  H7  9P4 30 
9P4 H8  H8  H 0 1 N N N 5.841  3.324  24.820 -1.310 -0.915 2.178  H8  9P4 31 
9P4 H9  H9  H 0 1 N N N 6.382  1.851  25.695 -1.438 -2.396 1.198  H9  9P4 32 
9P4 H10 H10 H 0 1 N N N 8.115  3.714  26.508 0.086  0.002  0.413  H10 9P4 33 
9P4 H12 H12 H 0 1 N N N 7.938  1.733  24.395 1.112  -1.185 2.269  H12 9P4 34 
9P4 H13 H13 H 0 1 N N N 8.694  1.585  26.018 0.984  -2.665 1.289  H13 9P4 35 
9P4 H14 H14 H 0 1 N N N 9.662  4.548  23.940 2.345  -2.979 -0.680 H14 9P4 36 
9P4 H15 H15 H 0 1 N N N 11.927 4.728  22.928 4.425  -2.455 -1.838 H15 9P4 37 
9P4 H16 H16 H 0 1 N N N 10.459 0.486  25.032 2.647  0.556  1.669  H16 9P4 38 
9P4 H17 H17 H 0 1 N N N 14.120 3.661  22.423 6.366  -0.923 -2.170 H17 9P4 39 
9P4 H18 H18 H 0 1 N N N 15.555 1.637  22.542 7.521  1.142  -1.507 H18 9P4 40 
9P4 H19 H19 H 0 1 N N N 14.360 -1.381 24.181 7.535  3.081  -0.099 H19 9P4 41 
9P4 H20 H20 H 0 1 N N N 15.130 -0.983 22.798 6.341  3.400  1.039  H20 9P4 42 
# 
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 
9P4 C04 C03 DOUB Y N 1  
9P4 C04 C05 SING Y N 2  
9P4 C03 C02 SING Y N 3  
9P4 C06 C05 DOUB Y N 4  
9P4 C06 C07 SING Y N 5  
9P4 C05 C10 SING Y N 6  
9P4 C02 N02 SING N N 7  
9P4 C02 N01 DOUB Y N 8  
9P4 C07 C08 DOUB Y N 9  
9P4 C10 N01 SING Y N 10 
9P4 C10 C09 DOUB Y N 11 
9P4 C08 C09 SING Y N 12 
9P4 C08 C11 SING N N 13 
9P4 C11 N12 SING N N 14 
9P4 N12 C13 SING N N 15 
9P4 C13 C14 SING N N 16 
9P4 C14 C15 SING N N 17 
9P4 C15 C25 SING N N 18 
9P4 C25 C26 DOUB Y N 19 
9P4 C25 C24 SING Y N 20 
9P4 C26 N21 SING Y N 21 
9P4 C24 C23 DOUB Y N 22 
9P4 N21 C22 DOUB Y N 23 
9P4 C23 C22 SING Y N 24 
9P4 C23 F23 SING N N 25 
9P4 C22 H1  SING N N 26 
9P4 C26 H2  SING N N 27 
9P4 C24 H3  SING N N 28 
9P4 C15 H4  SING N N 29 
9P4 C15 H5  SING N N 30 
9P4 C14 H6  SING N N 31 
9P4 C14 H7  SING N N 32 
9P4 C13 H8  SING N N 33 
9P4 C13 H9  SING N N 34 
9P4 N12 H10 SING N N 35 
9P4 C11 H12 SING N N 36 
9P4 C11 H13 SING N N 37 
9P4 C07 H14 SING N N 38 
9P4 C06 H15 SING N N 39 
9P4 C09 H16 SING N N 40 
9P4 C04 H17 SING N N 41 
9P4 C03 H18 SING N N 42 
9P4 N02 H19 SING N N 43 
9P4 N02 H20 SING N N 44 
# 
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 
9P4 SMILES           ACDLabs              12.01 "Fc1cncc(c1)CCCNCc2cc3nc(ccc3cc2)N"                                                                                                 
9P4 InChI            InChI                1.03  "InChI=1S/C18H19FN4/c19-16-8-13(11-22-12-16)2-1-7-21-10-14-3-4-15-5-6-18(20)23-17(15)9-14/h3-6,8-9,11-12,21H,1-2,7,10H2,(H2,20,23)" 
9P4 InChIKey         InChI                1.03  GIUCGMWNASMMOJ-UHFFFAOYSA-N                                                                                                         
9P4 SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1"                                                                                                 
9P4 SMILES           CACTVS               3.385 "Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1"                                                                                                 
9P4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1ccc(n2)N)CNCCCc3cc(cnc3)F"                                                                                               
9P4 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1ccc(n2)N)CNCCCc3cc(cnc3)F"                                                                                               
# 
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 
9P4 "SYSTEMATIC NAME" ACDLabs              12.01 "7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine"  
9P4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[[3-(5-fluoranylpyridin-3-yl)propylamino]methyl]quinolin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9P4 "Create component" 2017-05-24 RCSB 
9P4 "Initial release"  2017-08-16 RCSB 
# 
