data_6C3 # _chem_comp.id 6C3 _chem_comp.name "6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H13 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-14 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 336.772 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6C3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2I0V _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 6C3 C1 C1 C 0 1 Y N N 8.699 25.935 7.889 -0.253 -3.372 0.368 C1 6C3 1 6C3 C2 C2 C 0 1 Y N N 7.898 26.687 6.972 -1.172 -3.443 1.420 C2 6C3 2 6C3 C3 C3 C 0 1 Y N N 7.668 26.107 5.679 -1.661 -2.239 1.951 C3 6C3 3 6C3 C7 C7 C 0 1 Y N N 7.292 28.022 7.390 -1.600 -4.771 1.941 C7 6C3 4 6C3 C8 C8 C 0 1 Y N N 7.542 28.490 8.737 -1.079 -5.889 1.372 C8 6C3 5 6C3 C9 C9 C 0 1 Y N N 8.425 27.620 9.667 -0.090 -5.808 0.239 C9 6C3 6 6C3 C10 C10 C 0 1 Y N N 5.073 28.724 6.335 -3.915 -5.025 2.757 C10 6C3 7 6C3 C11 C11 C 0 1 Y N N 4.354 29.476 5.379 -4.827 -5.177 3.802 C11 6C3 8 6C3 C12 C12 C 0 1 Y N N 5.036 30.298 4.450 -4.374 -5.234 5.120 C12 6C3 9 6C3 C13 C13 C 0 1 Y N N 6.445 30.372 4.471 -3.009 -5.139 5.393 C13 6C3 10 6C3 C14 C14 C 0 1 Y N N 7.174 29.630 5.425 -2.098 -4.987 4.348 C14 6C3 11 6C3 C15 C15 C 0 1 Y N N 6.495 28.807 6.375 -2.560 -4.931 3.041 C15 6C3 12 6C3 C16 C16 C 0 1 Y N N 6.092 30.585 8.863 -0.851 -7.927 2.801 C16 6C3 13 6C3 C19 C19 C 0 1 N N N 4.747 32.622 9.732 -1.431 -10.278 3.700 C19 6C3 14 6C3 C4 C4 C 0 1 Y N N 8.209 24.847 5.341 -1.241 -1.007 1.442 C4 6C3 15 6C3 C5 C5 C 0 1 Y N N 9.000 24.120 6.257 -0.326 -0.958 0.395 C5 6C3 16 6C3 C6 C6 C 0 1 Y N N 9.249 24.662 7.536 0.170 -2.141 -0.145 C6 6C3 17 6C3 N1 N1 N 0 1 Y N N 8.922 26.432 9.173 0.258 -4.549 -0.189 N1 6C3 18 6C3 CL1 CL1 CL 0 0 N N N 7.872 24.194 3.803 -1.856 0.455 2.113 CL1 6C3 19 6C3 O1 O1 O 0 1 N N N 8.718 27.950 10.833 0.375 -6.829 -0.266 O1 6C3 20 6C3 C17 C17 C 0 1 Y N N 6.991 29.697 9.458 -1.446 -7.176 1.821 C17 6C3 21 6C3 O2 O2 O 0 1 Y N N 7.185 30.210 10.736 -2.497 -7.859 1.298 O2 6C3 22 6C3 N2 N2 N 0 1 Y N N 6.437 31.347 10.959 -2.609 -9.088 1.938 N2 6C3 23 6C3 C18 C18 C 0 1 Y N N 5.772 31.557 9.821 -1.616 -9.105 2.830 C18 6C3 24 6C3 H3 H3 H 0 1 N N N 7.073 26.642 4.954 -2.377 -2.251 2.771 H3 6C3 25 6C3 H10 H10 H 0 1 N N N 4.547 28.089 7.032 -4.284 -4.982 1.735 H10 6C3 26 6C3 H11 H11 H 0 1 N N N 3.276 29.423 5.357 -5.889 -5.251 3.589 H11 6C3 27 6C3 H12 H12 H 0 1 N N N 4.477 30.870 3.724 -5.084 -5.353 5.933 H12 6C3 28 6C3 H13 H13 H 0 1 N N N 6.965 30.995 3.758 -2.657 -5.183 6.419 H13 6C3 29 6C3 H14 H14 H 0 1 N N N 8.253 29.685 5.437 -1.037 -4.914 4.577 H14 6C3 30 6C3 H16 H16 H 0 1 N N N 5.714 30.533 7.853 0.007 -7.665 3.404 H16 6C3 31 6C3 H191 1H19 H 0 0 N N N 4.493 32.972 10.743 -1.615 -10.026 4.759 H191 6C3 32 6C3 H192 2H19 H 0 0 N N N 5.142 33.462 9.141 -2.112 -11.107 3.434 H192 6C3 33 6C3 H193 3H19 H 0 0 N N N 3.845 32.223 9.245 -0.409 -10.694 3.630 H193 6C3 34 6C3 H5 H5 H 0 1 N N N 9.410 23.160 5.982 0.009 -0.007 -0.011 H5 6C3 35 6C3 H6 H6 H 0 1 N N N 9.853 24.117 8.247 0.884 -2.095 -0.964 H6 6C3 36 6C3 HN1 HN1 H 0 1 N N N 9.489 25.882 9.786 0.924 -4.469 -0.953 HN1 6C3 37 # 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 6C3 C1 C2 DOUB Y N 1 6C3 C1 C6 SING Y N 2 6C3 C1 N1 SING Y N 3 6C3 C2 C3 SING Y N 4 6C3 C2 C7 SING Y N 5 6C3 C3 C4 DOUB Y N 6 6C3 C3 H3 SING N N 7 6C3 C7 C15 SING Y N 8 6C3 C7 C8 DOUB Y N 9 6C3 C8 C17 SING Y N 10 6C3 C8 C9 SING Y N 11 6C3 C9 N1 SING Y N 12 6C3 C9 O1 DOUB N N 13 6C3 C10 C11 DOUB Y N 14 6C3 C10 C15 SING Y N 15 6C3 C10 H10 SING N N 16 6C3 C11 C12 SING Y N 17 6C3 C11 H11 SING N N 18 6C3 C12 C13 DOUB Y N 19 6C3 C12 H12 SING N N 20 6C3 C13 C14 SING Y N 21 6C3 C13 H13 SING N N 22 6C3 C14 C15 DOUB Y N 23 6C3 C14 H14 SING N N 24 6C3 C16 C17 DOUB Y N 25 6C3 C16 C18 SING Y N 26 6C3 C16 H16 SING N N 27 6C3 C19 C18 SING N N 28 6C3 C19 H191 SING N N 29 6C3 C19 H192 SING N N 30 6C3 C19 H193 SING N N 31 6C3 C4 CL1 SING N N 32 6C3 C4 C5 SING Y N 33 6C3 C5 C6 DOUB Y N 34 6C3 C5 H5 SING N N 35 6C3 C6 H6 SING N N 36 6C3 N1 HN1 SING N N 37 6C3 C17 O2 SING Y N 38 6C3 O2 N2 SING Y N 39 6C3 N2 C18 DOUB Y N 40 # 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 6C3 SMILES ACDLabs 10.04 "Clc1cc2C(=C(C(=O)Nc2cc1)c3onc(c3)C)c4ccccc4" 6C3 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(on1)C2=C(c3ccccc3)c4cc(Cl)ccc4NC2=O" 6C3 SMILES CACTVS 3.341 "Cc1cc(on1)C2=C(c3ccccc3)c4cc(Cl)ccc4NC2=O" 6C3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)C2=C(c3cc(ccc3NC2=O)Cl)c4ccccc4" 6C3 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)C2=C(c3cc(ccc3NC2=O)Cl)c4ccccc4" 6C3 InChI InChI 1.03 "InChI=1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)" 6C3 InChIKey InChI 1.03 QINNOQKHPLWGBK-UHFFFAOYSA-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 6C3 "SYSTEMATIC NAME" ACDLabs 10.04 "6-chloro-3-(3-methylisoxazol-5-yl)-4-phenylquinolin-2(1H)-one" 6C3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1H-quinolin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6C3 "Create component" 2006-08-14 RCSB 6C3 "Modify aromatic_flag" 2011-06-04 RCSB 6C3 "Modify descriptor" 2011-06-04 RCSB #