data_RGJ # _chem_comp.id RGJ _chem_comp.name "4-(4-CHLORO-2-FLUORO-ANILINO)-6,7-DIMETHOXY-N-METHYL-QUINOLINE-3-CARBOXAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 Cl F N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-08 _chem_comp.pdbx_modified_date 2016-02-26 _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 389.808 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RGJ _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 5ANV _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 RGJ CL CL CL 0 0 N N N 9.495 23.040 4.376 -4.888 -2.511 1.721 CL RGJ 1 RGJ C14 C14 C 0 1 Y N N 10.890 22.036 4.488 -3.631 -1.688 0.853 C14 RGJ 2 RGJ N2 N2 N 0 1 N N N 14.256 19.566 4.732 -0.609 0.290 -1.230 N2 RGJ 3 RGJ C10 C10 C 0 1 Y N N 15.579 19.947 4.590 0.363 0.983 -0.540 C10 RGJ 4 RGJ C1 C1 C 0 1 N N N 16.233 18.315 6.437 -1.130 2.976 -0.396 C1 RGJ 5 RGJ O O O 0 1 N N N 15.169 17.722 6.415 -1.970 2.425 -1.081 O RGJ 6 RGJ N N N 0 1 N N N 17.187 17.928 7.275 -1.368 4.205 0.104 N RGJ 7 RGJ C9 C9 C 0 1 Y N N 15.976 20.895 3.585 1.612 0.389 -0.244 C9 RGJ 8 RGJ C7 C7 C 0 1 Y N N 15.579 22.287 1.640 3.114 -1.474 -0.344 C7 RGJ 9 RGJ O1 O1 O 0 1 N N N 14.830 22.815 0.619 3.391 -2.747 -0.732 O1 RGJ 10 RGJ C17 C17 C 0 1 N N N 13.517 22.281 0.402 2.368 -3.446 -1.443 C17 RGJ 11 RGJ C6 C6 C 0 1 Y N N 16.922 22.715 1.670 4.078 -0.736 0.358 C6 RGJ 12 RGJ C18 C18 C 0 1 N N N 18.587 24.146 0.736 6.219 -0.499 1.362 C18 RGJ 13 RGJ C11 C11 C 0 1 Y N N 13.135 20.426 4.646 -1.624 -0.374 -0.531 C11 RGJ 14 RGJ C2 C2 C 0 1 Y N N 16.561 19.402 5.449 0.148 2.303 -0.114 C2 RGJ 15 RGJ C C C 0 1 N N N 17.011 16.783 8.150 -2.680 4.829 -0.083 C RGJ 16 RGJ C4 C4 C 0 1 Y N N 17.328 21.308 3.591 2.579 1.141 0.465 C4 RGJ 17 RGJ N1 N1 N 0 1 Y N N 18.243 20.818 4.477 2.309 2.397 0.850 N1 RGJ 18 RGJ C3 C3 C 0 1 Y N N 17.855 19.901 5.334 1.164 2.973 0.585 C3 RGJ 19 RGJ C8 C8 C 0 1 Y N N 15.134 21.366 2.545 1.901 -0.925 -0.642 C8 RGJ 20 RGJ C5 C5 C 0 1 Y N N 17.780 22.221 2.609 3.819 0.555 0.760 C5 RGJ 21 RGJ O2 O2 O 0 1 N N N 17.260 23.628 0.708 5.280 -1.301 0.645 O2 RGJ 22 RGJ C13 C13 C 0 1 Y N N 10.808 20.721 4.080 -2.726 -0.894 1.535 C13 RGJ 23 RGJ C12 C12 C 0 1 Y N N 11.931 19.919 4.158 -1.724 -0.238 0.847 C12 RGJ 24 RGJ C15 C15 C 0 1 Y N N 12.056 22.579 4.990 -3.532 -1.831 -0.520 C15 RGJ 25 RGJ C16 C16 C 0 1 Y N N 13.145 21.753 5.072 -2.531 -1.177 -1.214 C16 RGJ 26 RGJ F F F 0 1 N N N 14.304 22.266 5.540 -2.438 -1.312 -2.555 F RGJ 27 RGJ H13 H13 H 0 1 N N N 9.877 20.323 3.704 -2.803 -0.787 2.607 H13 RGJ 28 RGJ H15 H15 H 0 1 N N N 12.107 23.611 5.304 -4.237 -2.455 -1.050 H15 RGJ 29 RGJ H2 H2 H 0 1 N N N 14.076 18.599 4.911 -0.590 0.262 -2.199 H2 RGJ 30 RGJ H H H 0 1 N N N 18.047 18.437 7.304 -0.672 4.675 0.588 H RGJ 31 RGJ HC1 HC1 H 0 1 N N N 17.918 16.641 8.756 -2.922 4.857 -1.145 HC1 RGJ 32 RGJ HC2 HC2 H 0 1 N N N 16.151 16.957 8.813 -3.437 4.251 0.447 HC2 RGJ 33 RGJ HC3 HC3 H 0 1 N N N 16.830 15.883 7.544 -2.658 5.846 0.311 HC3 RGJ 34 RGJ H8 H8 H 0 1 N N N 14.124 20.990 2.468 1.164 -1.500 -1.184 H8 RGJ 35 RGJ H171 H171 H 0 0 N N N 13.044 22.801 -0.444 2.129 -2.906 -2.360 H171 RGJ 36 RGJ H172 H172 H 0 0 N N N 13.591 21.207 0.177 2.718 -4.448 -1.693 H172 RGJ 37 RGJ H173 H173 H 0 0 N N N 12.909 22.425 1.307 1.476 -3.517 -0.821 H173 RGJ 38 RGJ H5 H5 H 0 1 N N N 18.815 22.530 2.603 4.569 1.114 1.301 H5 RGJ 39 RGJ H181 H181 H 0 0 N N N 18.719 24.863 -0.087 7.134 -1.068 1.525 H181 RGJ 40 RGJ H182 H182 H 0 0 N N N 18.762 24.654 1.696 6.447 0.398 0.785 H182 RGJ 41 RGJ H183 H183 H 0 0 N N N 19.305 23.321 0.621 5.793 -0.213 2.324 H183 RGJ 42 RGJ H12 H12 H 0 1 N N N 11.875 18.889 3.838 -1.018 0.381 1.382 H12 RGJ 43 RGJ H3 H3 H 0 1 N N N 18.602 19.502 6.004 0.998 3.989 0.912 H3 RGJ 44 # 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 RGJ CL C14 SING N N 1 RGJ C14 C13 SING Y N 2 RGJ C14 C15 DOUB Y N 3 RGJ N2 C10 SING N N 4 RGJ N2 C11 SING N N 5 RGJ C10 C9 SING Y N 6 RGJ C10 C2 DOUB Y N 7 RGJ C1 O DOUB N N 8 RGJ C1 N SING N N 9 RGJ C1 C2 SING N N 10 RGJ N C SING N N 11 RGJ C9 C4 DOUB Y N 12 RGJ C9 C8 SING Y N 13 RGJ C7 O1 SING N N 14 RGJ C7 C6 SING Y N 15 RGJ C7 C8 DOUB Y N 16 RGJ O1 C17 SING N N 17 RGJ C6 C5 DOUB Y N 18 RGJ C6 O2 SING N N 19 RGJ C18 O2 SING N N 20 RGJ C11 C12 SING Y N 21 RGJ C11 C16 DOUB Y N 22 RGJ C2 C3 SING Y N 23 RGJ C4 N1 SING Y N 24 RGJ C4 C5 SING Y N 25 RGJ N1 C3 DOUB Y N 26 RGJ C13 C12 DOUB Y N 27 RGJ C15 C16 SING Y N 28 RGJ C16 F SING N N 29 RGJ C13 H13 SING N N 30 RGJ C15 H15 SING N N 31 RGJ N2 H2 SING N N 32 RGJ N H SING N N 33 RGJ C HC1 SING N N 34 RGJ C HC2 SING N N 35 RGJ C HC3 SING N N 36 RGJ C8 H8 SING N N 37 RGJ C17 H171 SING N N 38 RGJ C17 H172 SING N N 39 RGJ C17 H173 SING N N 40 RGJ C5 H5 SING N N 41 RGJ C18 H181 SING N N 42 RGJ C18 H182 SING N N 43 RGJ C18 H183 SING N N 44 RGJ C12 H12 SING N N 45 RGJ C3 H3 SING N N 46 # 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 RGJ InChI InChI 1.03 "InChI=1S/C19H17ClFN3O3/c1-22-19(25)12-9-23-15-8-17(27-3)16(26-2)7-11(15)18(12)24-14-5-4-10(20)6-13(14)21/h4-9H,1-3H3,(H,22,25)(H,23,24)" RGJ InChIKey InChI 1.03 MXBCVSLLTIRSIL-UHFFFAOYSA-N RGJ SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc3ccc(Cl)cc3F" RGJ SMILES CACTVS 3.385 "CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc3ccc(Cl)cc3F" RGJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC(=O)c1cnc2cc(c(cc2c1Nc3ccc(cc3F)Cl)OC)OC" RGJ SMILES "OpenEye OEToolkits" 1.7.6 "CNC(=O)c1cnc2cc(c(cc2c1Nc3ccc(cc3F)Cl)OC)OC" # 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 RGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(4-chloranyl-2-fluoranyl-phenyl)amino]-6,7-dimethoxy-N-methyl-quinoline-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RGJ "Create component" 2015-09-08 EBI RGJ "Initial release" 2016-03-02 RCSB #