data_733 # _chem_comp.id 733 _chem_comp.name "6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Cl3 F N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-17 _chem_comp.pdbx_modified_date 2015-08-21 _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 412.673 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 733 _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 4XJS _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 733 C01 C1 C 0 1 N N N -6.586 -21.327 9.700 2.904 3.677 1.317 C01 733 1 733 C02 C2 C 0 1 Y N N -6.690 -20.638 11.039 2.583 2.294 0.812 C02 733 2 733 C03 C3 C 0 1 Y N N -6.203 -21.259 12.189 1.261 1.958 0.560 C03 733 3 733 C04 C4 C 0 1 Y N N -6.315 -20.610 13.431 0.952 0.689 0.094 C04 733 4 733 N01 N1 N 0 1 N N N -5.806 -21.216 14.625 -0.358 0.322 -0.168 N01 733 5 733 C05 C5 C 0 1 N N N -5.515 -22.667 14.706 -1.444 1.282 0.047 C05 733 6 733 C06 C6 C 0 1 Y N N -5.272 -23.127 16.137 -2.760 0.640 -0.310 C06 733 7 733 C07 C7 C 0 1 Y N N -6.233 -23.903 16.812 -3.243 0.725 -1.604 C07 733 8 733 CL1 CL1 CL 0 0 N N N -7.738 -24.358 16.070 -2.334 1.572 -2.816 CL1 733 9 733 C08 C8 C 0 1 Y N N -6.015 -24.321 18.126 -4.451 0.136 -1.931 C08 733 10 733 C09 C9 C 0 1 Y N N -4.839 -23.980 18.798 -5.176 -0.539 -0.966 C09 733 11 733 C10 C10 C 0 1 Y N N -3.871 -23.209 18.136 -4.693 -0.624 0.327 C10 733 12 733 CL2 CL2 CL 0 0 N N N -2.400 -22.749 18.953 -5.603 -1.472 1.539 CL2 733 13 733 C11 C11 C 0 1 Y N N -4.078 -22.782 16.810 -3.481 -0.040 0.654 C11 733 14 733 CL3 CL3 CL 0 0 N N N -2.827 -21.807 16.059 -2.872 -0.154 2.276 CL3 733 15 733 C12 C12 C 0 1 Y N N -6.922 -19.342 13.457 2.019 -0.221 -0.105 C12 733 16 733 C13 C13 C 0 1 Y N N -7.045 -18.652 14.668 1.787 -1.521 -0.573 C13 733 17 733 C14 C14 C 0 1 Y N N -7.637 -17.388 14.719 2.842 -2.386 -0.757 C14 733 18 733 F F1 F 0 1 N N N -7.737 -16.755 15.922 2.609 -3.637 -1.209 F 733 19 733 C15 C15 C 0 1 Y N N -8.121 -16.799 13.544 4.145 -1.986 -0.485 C15 733 20 733 C16 C16 C 0 1 Y N N -8.028 -17.450 12.299 4.411 -0.705 -0.021 C16 733 21 733 C17 C17 C 0 1 N N N -8.564 -16.727 11.077 5.796 -0.291 0.265 C17 733 22 733 N02 N2 N 0 1 N N N -9.202 -15.569 11.200 6.811 -1.158 0.075 N02 733 23 733 O1 O1 O 0 1 N N N -8.416 -17.131 9.909 6.023 0.832 0.672 O1 733 24 733 C1 C18 C 0 1 Y N N -7.409 -18.750 12.268 3.339 0.202 0.176 C1 733 25 733 N1 N3 N 0 1 Y N N -7.261 -19.441 11.119 3.563 1.441 0.618 N1 733 26 733 H1 H1 H 0 1 N N N -7.033 -20.689 8.923 3.077 4.341 0.470 H1 733 27 733 H2 H2 H 0 1 N N N -5.527 -21.508 9.462 2.067 4.051 1.907 H2 733 28 733 H3 H3 H 0 1 N N N -7.122 -22.287 9.739 3.799 3.638 1.938 H3 733 29 733 H4 H4 H 0 1 N N N -5.742 -22.234 12.126 0.476 2.681 0.725 H4 733 30 733 H5 H5 H 0 1 N N N -4.948 -20.746 14.834 -0.557 -0.570 -0.493 H5 733 31 733 H6 H6 H 0 1 N N N -6.371 -23.223 14.296 -1.459 1.586 1.093 H6 733 32 733 H7 H7 H 0 1 N N N -4.617 -22.882 14.108 -1.284 2.158 -0.583 H7 733 33 733 H8 H8 H 0 1 N N N -6.764 -24.915 18.629 -4.828 0.203 -2.941 H8 733 34 733 H9 H9 H 0 1 N N N -4.677 -24.306 19.815 -6.119 -0.999 -1.222 H9 733 35 733 H10 H10 H 0 1 N N N -6.677 -19.104 15.577 0.779 -1.846 -0.788 H10 733 36 733 H11 H11 H 0 1 N N N -8.577 -15.821 13.594 4.959 -2.679 -0.637 H11 733 37 733 H12 H12 H 0 1 N N N -9.525 -15.087 10.385 6.629 -2.053 -0.250 H12 733 38 733 H13 H13 H 0 1 N N N -9.360 -15.179 12.107 7.722 -0.885 0.263 H13 733 39 # 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 733 C01 C02 SING N N 1 733 O1 C17 DOUB N N 2 733 C02 N1 DOUB Y N 3 733 C02 C03 SING Y N 4 733 C17 N02 SING N N 5 733 C17 C16 SING N N 6 733 N1 C1 SING Y N 7 733 C03 C04 DOUB Y N 8 733 C1 C16 DOUB Y N 9 733 C1 C12 SING Y N 10 733 C16 C15 SING Y N 11 733 C04 C12 SING Y N 12 733 C04 N01 SING N N 13 733 C12 C13 DOUB Y N 14 733 C15 C14 DOUB Y N 15 733 N01 C05 SING N N 16 733 C13 C14 SING Y N 17 733 C05 C06 SING N N 18 733 C14 F SING N N 19 733 CL3 C11 SING N N 20 733 CL1 C07 SING N N 21 733 C06 C11 DOUB Y N 22 733 C06 C07 SING Y N 23 733 C11 C10 SING Y N 24 733 C07 C08 DOUB Y N 25 733 C08 C09 SING Y N 26 733 C10 C09 DOUB Y N 27 733 C10 CL2 SING N N 28 733 C01 H1 SING N N 29 733 C01 H2 SING N N 30 733 C01 H3 SING N N 31 733 C03 H4 SING N N 32 733 N01 H5 SING N N 33 733 C05 H6 SING N N 34 733 C05 H7 SING N N 35 733 C08 H8 SING N N 36 733 C09 H9 SING N N 37 733 C13 H10 SING N N 38 733 C15 H11 SING N N 39 733 N02 H12 SING N N 40 733 N02 H13 SING N N 41 # 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 733 SMILES ACDLabs 12.01 "Clc1ccc(Cl)c(Cl)c1CNc2c3cc(F)cc(C(=O)N)c3nc(c2)C" 733 InChI InChI 1.03 "InChI=1S/C18H13Cl3FN3O/c1-8-4-15(24-7-12-13(19)2-3-14(20)16(12)21)10-5-9(22)6-11(18(23)26)17(10)25-8/h2-6H,7H2,1H3,(H2,23,26)(H,24,25)" 733 InChIKey InChI 1.03 CFRVEJULVHOSOC-UHFFFAOYSA-N 733 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c3cc(F)cc(C(N)=O)c3n1" 733 SMILES CACTVS 3.385 "Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c3cc(F)cc(C(N)=O)c3n1" 733 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(c2cc(cc(c2n1)C(=O)N)F)NCc3c(ccc(c3Cl)Cl)Cl" 733 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(c2cc(cc(c2n1)C(=O)N)F)NCc3c(ccc(c3Cl)Cl)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 733 "SYSTEMATIC NAME" ACDLabs 12.01 "6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide" 733 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-fluoranyl-2-methyl-4-[[2,3,6-tris(chloranyl)phenyl]methylamino]quinoline-8-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 733 "Create component" 2015-01-17 RCSB 733 "Initial release" 2015-08-26 RCSB #