data_5F7 # _chem_comp.id 5F7 _chem_comp.name "N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 Cl2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-18 _chem_comp.pdbx_modified_date 2016-06-10 _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 333.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5F7 _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 5DTR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5F7 C1 C1 C 0 1 Y N N 30.036 -14.262 11.740 4.645 -0.008 -1.838 C1 5F7 1 5F7 C2 C2 C 0 1 Y N N 31.328 -14.673 12.135 4.867 -0.002 -0.465 C2 5F7 2 5F7 C3 C3 C 0 1 Y N N 32.454 -13.930 11.706 3.792 0.002 0.403 C3 5F7 3 5F7 C12 C4 C 0 1 Y N N 33.911 -8.793 8.861 -2.309 0.001 0.306 C12 5F7 4 5F7 C13 C5 C 0 1 Y N N 33.320 -7.931 9.817 -2.943 1.202 0.010 C13 5F7 5 5F7 C14 C6 C 0 1 Y N N 32.805 -6.677 9.465 -4.199 1.196 -0.567 C14 5F7 6 5F7 C15 C7 C 0 1 Y N N 32.930 -6.242 8.151 -4.825 -0.004 -0.850 C15 5F7 7 5F7 C16 C8 C 0 1 Y N N 33.474 -7.099 7.174 -4.199 -1.202 -0.557 C16 5F7 8 5F7 C17 C9 C 0 1 Y N N 33.947 -8.374 7.517 -2.940 -1.203 0.015 C17 5F7 9 5F7 C21 C10 C 0 1 N N N 34.147 -15.144 13.099 5.328 0.008 2.214 C21 5F7 10 5F7 C22 C11 C 0 1 N N N 35.636 -10.502 9.329 -0.903 0.009 2.348 C22 5F7 11 5F7 C4 C12 C 0 1 Y N N 32.243 -12.818 10.866 2.491 -0.000 -0.153 C4 5F7 12 5F7 C5 C13 C 0 1 Y N N 30.910 -12.432 10.526 2.348 -0.006 -1.561 C5 5F7 13 5F7 N6 N1 N 0 1 Y N N 29.847 -13.179 10.936 3.434 -0.004 -2.342 N6 5F7 14 5F7 C7 C14 C 0 1 Y N N 33.325 -12.009 10.464 1.352 0.003 0.663 C7 5F7 15 5F7 C8 C15 C 0 1 Y N N 33.142 -10.867 9.646 0.101 0.000 0.082 C8 5F7 16 5F7 C9 C16 C 0 1 Y N N 31.783 -10.521 9.342 -0.034 -0.006 -1.311 C9 5F7 17 5F7 C10 C17 C 0 1 Y N N 30.685 -11.267 9.775 1.058 -0.008 -2.120 C10 5F7 18 5F7 N11 N2 N 0 1 N N N 34.222 -10.066 9.255 -1.039 0.004 0.890 N11 5F7 19 5F7 CL1 CL1 CL 0 0 N N N 34.631 -9.339 6.244 -2.154 -2.707 0.382 CL18 5F7 20 5F7 CL2 CL2 CL 0 0 N N N 33.257 -8.440 11.486 -2.157 2.709 0.365 CL19 5F7 21 5F7 O20 O1 O 0 1 N N N 33.781 -14.261 12.023 3.978 0.007 1.746 O20 5F7 22 5F7 H1 H1 H 0 1 N N N 29.177 -14.820 12.084 5.493 -0.010 -2.507 H1 5F7 23 5F7 H2 H2 H 0 1 N N N 31.456 -15.546 12.758 5.876 -0.001 -0.079 H2 5F7 24 5F7 H3 H3 H 0 1 N N N 32.318 -6.057 10.204 -4.692 2.129 -0.797 H3 5F7 25 5F7 H4 H4 H 0 1 N N N 32.610 -5.247 7.879 -5.806 -0.006 -1.301 H4 5F7 26 5F7 H5 H5 H 0 1 N N N 33.528 -6.770 6.147 -4.689 -2.137 -0.783 H5 5F7 27 5F7 H6 H6 H 0 1 N N N 35.242 -15.240 13.139 5.335 0.013 3.304 H6 5F7 28 5F7 H7 H7 H 0 1 N N N 33.780 -14.733 14.051 5.839 -0.883 1.851 H7 5F7 29 5F7 H8 H8 H 0 1 N N N 33.698 -16.134 12.929 5.840 0.896 1.844 H8 5F7 30 5F7 H9 H9 H 0 1 N N N 35.680 -11.549 9.663 -0.869 -1.017 2.714 H9 5F7 31 5F7 H10 H10 H 0 1 N N N 36.099 -10.414 8.335 0.017 0.525 2.625 H10 5F7 32 5F7 H11 H11 H 0 1 N N N 36.179 -9.866 10.044 -1.756 0.525 2.791 H11 5F7 33 5F7 H12 H12 H 0 1 N N N 34.322 -12.267 10.789 1.452 0.007 1.738 H12 5F7 34 5F7 H13 H13 H 0 1 N N N 31.600 -9.638 8.748 -1.022 -0.008 -1.749 H13 5F7 35 5F7 H14 H14 H 0 1 N N N 29.680 -10.953 9.536 0.935 -0.013 -3.193 H14 5F7 36 # 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 5F7 CL1 C17 SING N N 1 5F7 C16 C17 DOUB Y N 2 5F7 C16 C15 SING Y N 3 5F7 C17 C12 SING Y N 4 5F7 C15 C14 DOUB Y N 5 5F7 C12 N11 SING N N 6 5F7 C12 C13 DOUB Y N 7 5F7 N11 C22 SING N N 8 5F7 N11 C8 SING N N 9 5F7 C9 C8 DOUB Y N 10 5F7 C9 C10 SING Y N 11 5F7 C14 C13 SING Y N 12 5F7 C8 C7 SING Y N 13 5F7 C10 C5 DOUB Y N 14 5F7 C13 CL2 SING N N 15 5F7 C7 C4 DOUB Y N 16 5F7 C5 C4 SING Y N 17 5F7 C5 N6 SING Y N 18 5F7 C4 C3 SING Y N 19 5F7 N6 C1 DOUB Y N 20 5F7 C3 O20 SING N N 21 5F7 C3 C2 DOUB Y N 22 5F7 C1 C2 SING Y N 23 5F7 O20 C21 SING N N 24 5F7 C1 H1 SING N N 25 5F7 C2 H2 SING N N 26 5F7 C14 H3 SING N N 27 5F7 C15 H4 SING N N 28 5F7 C16 H5 SING N N 29 5F7 C21 H6 SING N N 30 5F7 C21 H7 SING N N 31 5F7 C21 H8 SING N N 32 5F7 C22 H9 SING N N 33 5F7 C22 H10 SING N N 34 5F7 C22 H11 SING N N 35 5F7 C7 H12 SING N N 36 5F7 C9 H13 SING N N 37 5F7 C10 H14 SING N N 38 # 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 5F7 SMILES ACDLabs 12.01 "c1cc(OC)c2c(n1)ccc(c2)N(c3c(Cl)cccc3Cl)C" 5F7 InChI InChI 1.03 "InChI=1S/C17H14Cl2N2O/c1-21(17-13(18)4-3-5-14(17)19)11-6-7-15-12(10-11)16(22-2)8-9-20-15/h3-10H,1-2H3" 5F7 InChIKey InChI 1.03 IQXIXPLQQDFASE-UHFFFAOYSA-N 5F7 SMILES_CANONICAL CACTVS 3.385 "COc1ccnc2ccc(cc12)N(C)c3c(Cl)cccc3Cl" 5F7 SMILES CACTVS 3.385 "COc1ccnc2ccc(cc12)N(C)c3c(Cl)cccc3Cl" 5F7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(c1ccc2c(c1)c(ccn2)OC)c3c(cccc3Cl)Cl" 5F7 SMILES "OpenEye OEToolkits" 1.9.2 "CN(c1ccc2c(c1)c(ccn2)OC)c3c(cccc3Cl)Cl" # 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 5F7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine" 5F7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2,6-bis(chloranyl)phenyl]-4-methoxy-N-methyl-quinolin-6-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 5F7 "Create component" 2015-09-18 EBI 5F7 "Initial release" 2016-06-15 RCSB #