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                    2008-10-14 
_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 N N 8  
6C3 C7  C8   DOUB Y N 9  
6C3 C8  C17  SING N 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 InChI            InChI                1.02b InChI=1/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)/f/h21H 
6C3 InChIKey         InChI                1.02b QINNOQKHPLWGBK-PKSOQXRJCT                                                                                                    
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                                                                                    
# 
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 
# 
