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 #