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 #