data_9P1 # _chem_comp.id 9P1 _chem_comp.name "7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-24 _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 306.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9P1 _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 5VUX _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 9P1 C02 C1 C 0 1 Y N N 116.776 243.921 360.131 5.571 1.627 0.136 C02 9P1 1 9P1 C04 C2 C 0 1 Y N N 116.049 246.195 360.353 5.350 -0.002 -1.602 C04 9P1 2 9P1 C05 C3 C 0 1 Y N N 117.282 246.607 359.857 4.209 -0.484 -0.930 C05 9P1 3 9P1 C11 C4 C 0 1 N N N 121.124 247.831 358.341 0.741 -1.890 1.143 C11 9P1 4 9P1 C13 C5 C 0 1 N N N 122.194 249.935 358.169 -1.661 -1.645 1.331 C13 9P1 5 9P1 C03 C6 C 0 1 Y N N 115.800 244.836 360.497 6.022 1.052 -1.060 C03 9P1 6 9P1 C06 C7 C 0 1 Y N N 117.561 247.964 359.712 3.470 -1.567 -1.432 C06 9P1 7 9P1 C21 C8 C 0 1 Y N N 123.294 250.183 357.145 -2.855 -0.894 0.801 C21 9P1 8 9P1 C22 C9 C 0 1 Y N N 124.283 249.225 356.917 -3.553 -1.386 -0.286 C22 9P1 9 9P1 C24 C10 C 0 1 Y N N 125.318 250.669 355.270 -5.048 0.485 -0.171 C24 9P1 10 9P1 C25 C11 C 0 1 Y N N 124.331 251.630 355.503 -4.347 0.974 0.925 C25 9P1 11 9P1 C26 C12 C 0 1 Y N N 123.326 251.389 356.439 -3.253 0.283 1.407 C26 9P1 12 9P1 C28 C13 C 0 1 N N N 126.861 249.843 353.494 -6.579 2.429 -0.021 C28 9P1 13 9P1 C29 C14 C 0 1 N N N 126.859 252.275 354.179 -6.892 0.664 -1.817 C29 9P1 14 9P1 N02 N1 N 0 1 N N N 116.532 242.597 360.262 6.265 2.700 0.676 N02 9P1 15 9P1 N01 N2 N 0 1 Y N N 117.974 244.339 359.662 4.500 1.176 0.757 N01 9P1 16 9P1 C10 C15 C 0 1 Y N N 118.244 245.654 359.514 3.800 0.144 0.272 C10 9P1 17 9P1 C07 C16 C 0 1 Y N N 118.796 248.359 359.199 2.372 -2.005 -0.755 C07 9P1 18 9P1 C08 C17 C 0 1 Y N N 119.769 247.408 358.867 1.964 -1.384 0.423 C08 9P1 19 9P1 C09 C18 C 0 1 Y N N 119.490 246.050 359.025 2.658 -0.332 0.938 C09 9P1 20 9P1 N12 N3 N 0 1 N N N 121.070 249.132 357.658 -0.446 -1.178 0.650 N12 9P1 21 9P1 C23 C19 C 0 1 Y N N 125.287 249.465 355.981 -4.648 -0.700 -0.774 C23 9P1 22 9P1 N27 N4 N 0 1 N N N 126.334 250.921 354.324 -6.155 1.181 -0.662 N27 9P1 23 9P1 H1 H1 H 0 1 N N N 115.296 246.921 360.622 5.684 -0.458 -2.523 H1 9P1 24 9P1 H2 H2 H 0 1 N N N 121.481 247.072 357.630 0.626 -2.958 0.958 H2 9P1 25 9P1 H3 H3 H 0 1 N N N 121.826 247.902 359.185 0.851 -1.716 2.213 H3 9P1 26 9P1 H4 H4 H 0 1 N N N 122.634 249.407 359.028 -1.567 -1.470 2.403 H4 9P1 27 9P1 H5 H5 H 0 1 N N N 121.802 250.909 358.498 -1.792 -2.712 1.148 H5 9P1 28 9P1 H6 H6 H 0 1 N N N 114.854 244.495 360.891 6.900 1.444 -1.551 H6 9P1 29 9P1 H7 H7 H 0 1 N N N 116.827 248.704 359.995 3.770 -2.049 -2.350 H7 9P1 30 9P1 H8 H8 H 0 1 N N N 124.270 248.296 357.467 -3.241 -2.308 -0.755 H8 9P1 31 9P1 H9 H9 H 0 1 N N N 124.347 252.562 354.957 -4.655 1.896 1.396 H9 9P1 32 9P1 H10 H10 H 0 1 N N N 122.569 252.138 356.619 -2.709 0.663 2.259 H10 9P1 33 9P1 H11 H11 H 0 1 N N N 126.348 248.903 353.744 -7.453 2.824 -0.538 H11 9P1 34 9P1 H12 H12 H 0 1 N N N 126.693 250.082 352.433 -6.831 2.234 1.022 H12 9P1 35 9P1 H13 H13 H 0 1 N N N 127.940 249.732 353.679 -5.768 3.156 -0.069 H13 9P1 36 9P1 H14 H14 H 0 1 N N N 126.344 252.946 354.883 -6.461 1.068 -2.733 H14 9P1 37 9P1 H15 H15 H 0 1 N N N 127.938 252.275 354.395 -6.826 -0.424 -1.833 H15 9P1 38 9P1 H16 H16 H 0 1 N N N 126.691 252.625 353.150 -7.938 0.963 -1.745 H16 9P1 39 9P1 H17 H17 H 0 1 N N N 117.336 242.079 359.970 7.052 3.044 0.226 H17 9P1 40 9P1 H18 H18 H 0 1 N N N 116.331 242.388 361.219 5.962 3.106 1.503 H18 9P1 41 9P1 H19 H19 H 0 1 N N N 119.004 249.409 359.056 1.805 -2.838 -1.143 H19 9P1 42 9P1 H20 H20 H 0 1 N N N 120.234 245.310 358.770 2.332 0.134 1.857 H20 9P1 43 9P1 H21 H21 H 0 1 N N N 120.203 249.589 357.858 -0.534 -1.270 -0.350 H21 9P1 44 9P1 H23 H23 H 0 1 N N N 126.046 248.717 355.804 -5.189 -1.083 -1.626 H23 9P1 45 # 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 9P1 C28 N27 SING N N 1 9P1 C29 N27 SING N N 2 9P1 N27 C24 SING N N 3 9P1 C24 C25 DOUB Y N 4 9P1 C24 C23 SING Y N 5 9P1 C25 C26 SING Y N 6 9P1 C23 C22 DOUB Y N 7 9P1 C26 C21 DOUB Y N 8 9P1 C22 C21 SING Y N 9 9P1 C21 C13 SING N N 10 9P1 N12 C13 SING N N 11 9P1 N12 C11 SING N N 12 9P1 C11 C08 SING N N 13 9P1 C08 C09 DOUB Y N 14 9P1 C08 C07 SING Y N 15 9P1 C09 C10 SING Y N 16 9P1 C07 C06 DOUB Y N 17 9P1 C10 N01 DOUB Y N 18 9P1 C10 C05 SING Y N 19 9P1 N01 C02 SING Y N 20 9P1 C06 C05 SING Y N 21 9P1 C05 C04 DOUB Y N 22 9P1 C02 N02 SING N N 23 9P1 C02 C03 DOUB Y N 24 9P1 C04 C03 SING Y N 25 9P1 C04 H1 SING N N 26 9P1 C11 H2 SING N N 27 9P1 C11 H3 SING N N 28 9P1 C13 H4 SING N N 29 9P1 C13 H5 SING N N 30 9P1 C03 H6 SING N N 31 9P1 C06 H7 SING N N 32 9P1 C22 H8 SING N N 33 9P1 C25 H9 SING N N 34 9P1 C26 H10 SING N N 35 9P1 C28 H11 SING N N 36 9P1 C28 H12 SING N N 37 9P1 C28 H13 SING N N 38 9P1 C29 H14 SING N N 39 9P1 C29 H15 SING N N 40 9P1 C29 H16 SING N N 41 9P1 N02 H17 SING N N 42 9P1 N02 H18 SING N N 43 9P1 C07 H19 SING N N 44 9P1 C09 H20 SING N N 45 9P1 N12 H21 SING N N 46 9P1 C23 H23 SING N N 47 # 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 9P1 SMILES ACDLabs 12.01 "c3(N)ccc2ccc(CNCc1ccc(cc1)N(C)C)cc2n3" 9P1 InChI InChI 1.03 "InChI=1S/C19H22N4/c1-23(2)17-8-4-14(5-9-17)12-21-13-15-3-6-16-7-10-19(20)22-18(16)11-15/h3-11,21H,12-13H2,1-2H3,(H2,20,22)" 9P1 InChIKey InChI 1.03 JEOSSXMVBYPUED-UHFFFAOYSA-N 9P1 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1ccc(CNCc2ccc3ccc(N)nc3c2)cc1" 9P1 SMILES CACTVS 3.385 "CN(C)c1ccc(CNCc2ccc3ccc(N)nc3c2)cc1" 9P1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)c1ccc(cc1)CNCc2ccc3ccc(nc3c2)N" 9P1 SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)c1ccc(cc1)CNCc2ccc3ccc(nc3c2)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 9P1 "SYSTEMATIC NAME" ACDLabs 12.01 "7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine" 9P1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[[[4-(dimethylamino)phenyl]methylamino]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 9P1 "Create component" 2017-05-24 RCSB 9P1 "Initial release" 2017-08-16 RCSB #