data_HBQ
# 
_chem_comp.id                                    HBQ 
_chem_comp.name                                  "ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-01 
_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                        280.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HBQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
HBQ C1   C1   C 0 1 N N N 2.244  -37.560 18.750 -2.346 0.681  5.648  C1   HBQ 1  
HBQ C2   C2   C 0 1 N N S 2.605  -38.181 20.111 -3.059 -0.489 4.989  C2   HBQ 2  
HBQ C3   C3   C 0 1 Y N N 0.862  -36.771 21.178 -1.811 0.012  2.902  C3   HBQ 3  
HBQ C4   C4   C 0 1 Y N N 0.316  -36.554 19.881 -0.971 0.856  3.642  C4   HBQ 4  
HBQ C5   C5   C 0 1 Y N N -1.013 -36.087 19.730 0.186  1.409  3.075  C5   HBQ 5  
HBQ C6   C6   C 0 1 Y N N -1.782 -35.846 20.879 0.533  1.106  1.764  C6   HBQ 6  
HBQ C7   C7   C 0 1 Y N N -1.204 -36.078 22.116 -0.274 0.253  1.021  C7   HBQ 7  
HBQ C8   C8   C 0 1 Y N N 0.068  -36.522 22.301 -1.434 -0.290 1.583  C8   HBQ 8  
HBQ C9   C9   C 0 1 N N N 1.977  -39.570 20.269 -2.498 -1.794 5.560  C9   HBQ 9  
HBQ C10  C10  C 0 1 N N N 2.187  -40.189 21.621 -2.743 -1.875 7.045  C10  HBQ 10 
HBQ C11  C11  C 0 1 N N N 3.252  -36.873 22.141 -4.070 -1.047 2.765  C11  HBQ 11 
HBQ C12  C12  C 0 1 N N N 3.830  -35.581 24.055 -5.877 -2.577 3.055  C12  HBQ 12 
HBQ C13  C13  C 0 1 N N N 2.938  -35.285 25.292 -4.970 -3.767 2.785  C13  HBQ 13 
HBQ C14  C14  C 0 1 N N N 4.370  -34.302 23.671 -6.975 -2.915 4.053  C14  HBQ 14 
HBQ F1   F1   F 0 1 N N N -1.937 -35.902 23.210 0.064  -0.059 -0.238 F1   HBQ 15 
HBQ N1   N1   N 0 1 N N N 2.241  -37.271 21.235 -3.002 -0.504 3.514  N1   HBQ 16 
HBQ N2   N2   N 0 1 N N N 1.129  -36.810 18.750 -1.288 1.212  4.957  N2   HBQ 17 
HBQ O1   O1   O 0 1 N N N 2.937  -37.741 17.754 -2.617 1.021  6.802  O1   HBQ 18 
HBQ O2   O2   O 0 1 N N N 2.842  -36.018 23.070 -5.093 -1.493 3.567  O2   HBQ 19 
HBQ O3   O3   O 0 1 N N N 4.381  -37.350 22.042 -4.133 -1.113 1.540  O3   HBQ 20 
HBQ H2   H2   H 0 1 N N N 3.697  -38.313 20.145 -4.109 -0.401 5.293  H2   HBQ 21 
HBQ H5   H5   H 0 1 N N N -1.428 -35.919 18.747 0.822  2.076  3.651  H5   HBQ 22 
HBQ H6   H6   H 0 1 N N N -2.798 -35.489 20.801 1.429  1.529  1.321  H6   HBQ 23 
HBQ H8   H8   H 0 1 N N N 0.457  -36.679 23.296 -1.991 -0.984 0.964  H8   HBQ 24 
HBQ H91  1H9  H 0 1 N N N 0.894  -39.473 20.105 -1.436 -1.817 5.339  H91  HBQ 25 
HBQ H92  2H9  H 0 1 N N N 2.468  -40.228 19.537 -2.983 -2.613 5.041  H92  HBQ 26 
HBQ H101 1H10 H 0 0 N N N 2.238  -41.283 21.520 -2.261 -1.049 7.578  H101 HBQ 27 
HBQ H102 2H10 H 0 0 N N N 3.128  -39.816 22.053 -3.812 -1.847 7.279  H102 HBQ 28 
HBQ H103 3H10 H 0 0 N N N 1.349  -39.921 22.281 -2.332 -2.815 7.426  H103 HBQ 29 
HBQ H12  H12  H 0 1 N N N 4.645  -36.307 24.189 -6.328 -2.240 2.116  H12  HBQ 30 
HBQ H131 1H13 H 0 0 N N N 3.568  -35.215 26.191 -5.532 -4.607 2.364  H131 HBQ 31 
HBQ H132 2H13 H 0 0 N N N 2.407  -34.333 25.142 -4.177 -3.490 2.082  H132 HBQ 32 
HBQ H133 3H13 H 0 0 N N N 2.207  -36.097 25.419 -4.474 -4.102 3.703  H133 HBQ 33 
HBQ H141 1H14 H 0 0 N N N 4.508  -33.678 24.566 -7.613 -3.723 3.682  H141 HBQ 34 
HBQ H142 2H14 H 0 0 N N N 5.340  -34.448 23.173 -7.599 -2.036 4.246  H142 HBQ 35 
HBQ H143 3H14 H 0 0 N N N 3.675  -33.803 22.980 -6.551 -3.218 5.017  H143 HBQ 36 
HBQ HN2  HN2  H 0 1 N N N 0.851  -36.400 17.882 -0.711 1.910  5.418  HN2  HBQ 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 
HBQ C1  O1   DOUB N N 1  
HBQ C1  N2   SING N N 2  
HBQ C1  C2   SING N N 3  
HBQ C2  C9   SING N N 4  
HBQ C2  N1   SING N N 5  
HBQ C2  H2   SING N N 6  
HBQ C3  C4   SING Y N 7  
HBQ C3  N1   SING N N 8  
HBQ C3  C8   DOUB Y N 9  
HBQ C4  N2   SING N N 10 
HBQ C4  C5   DOUB Y N 11 
HBQ C5  C6   SING Y N 12 
HBQ C5  H5   SING N N 13 
HBQ C6  C7   DOUB Y N 14 
HBQ C6  H6   SING N N 15 
HBQ C7  C8   SING Y N 16 
HBQ C7  F1   SING N N 17 
HBQ C8  H8   SING N N 18 
HBQ C9  C10  SING N N 19 
HBQ C9  H91  SING N N 20 
HBQ C9  H92  SING N N 21 
HBQ C10 H101 SING N N 22 
HBQ C10 H102 SING N N 23 
HBQ C10 H103 SING N N 24 
HBQ C11 N1   SING N N 25 
HBQ C11 O3   DOUB N N 26 
HBQ C11 O2   SING N N 27 
HBQ C12 O2   SING N N 28 
HBQ C12 C14  SING N N 29 
HBQ C12 C13  SING N N 30 
HBQ C12 H12  SING N N 31 
HBQ C13 H131 SING N N 32 
HBQ C13 H132 SING N N 33 
HBQ C13 H133 SING N N 34 
HBQ C14 H141 SING N N 35 
HBQ C14 H142 SING N N 36 
HBQ C14 H143 SING N N 37 
HBQ N2  HN2  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 
HBQ SMILES           ACDLabs              10.04 Fc1ccc2c(c1)N(C(=O)OC(C)C)C(C(=O)N2)CC                                                                                       
HBQ InChI            InChI                1.02b InChI=1/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1/f/h16H 
HBQ InChIKey         InChI                1.02b KELNNWMENBUHNS-JEURLDJSDQ                                                                                                    
HBQ SMILES_CANONICAL CACTVS               3.341 CC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O                                                                                      
HBQ SMILES           CACTVS               3.341 CC[CH]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O                                                                                        
HBQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H]1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F                                                                                       
HBQ SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F                                                                                           
# 
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 
HBQ "SYSTEMATIC NAME" ACDLabs              10.04 "1-methylethyl (2S)-2-ethyl-7-fluoro-3-oxo-3,4-dihydroquinoxaline-1(2H)-carboxylate" 
HBQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxaline-1-carboxylate"       
# 
