data_HBY
# 
_chem_comp.id                                    HBY 
_chem_comp.name                                  (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "HBY 097" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        340.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HBY 
_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        1BQM 
_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 
HBY C1   C1   C 0 1 N N S 143.308 -26.794 71.778 -0.063 -0.312 -1.914 C1   HBY 1  
HBY C2   C2   C 0 1 N N N 142.227 -27.693 70.879 1.278  -0.914 -2.245 C2   HBY 2  
HBY C3   C3   C 0 1 Y N N 141.939 -29.254 72.839 2.073  -0.409 -0.051 C3   HBY 3  
HBY C4   C4   C 0 1 Y N N 143.013 -28.503 73.642 0.773  -0.167 0.397  C4   HBY 4  
HBY C5   C5   C 0 1 Y N N 143.654 -29.109 74.766 0.556  0.322  1.672  C5   HBY 5  
HBY C6   C6   C 0 1 Y N N 143.343 -30.427 75.168 1.638  0.586  2.501  C6   HBY 6  
HBY C7   C7   C 0 1 Y N N 142.139 -31.150 74.521 2.930  0.348  2.054  C7   HBY 7  
HBY C8   C8   C 0 1 Y N N 141.398 -30.482 73.391 3.148  -0.148 0.783  C8   HBY 8  
HBY C9   C9   C 0 1 N N N 144.078 -26.098 74.244 -1.506 -0.792 0.012  C9   HBY 9  
HBY C10  C10  C 0 1 N N N 144.083 -25.604 76.771 -3.000 -1.282 1.857  C10  HBY 10 
HBY C12  C12  C 0 1 N N N 145.293 -24.854 77.391 -2.822 -2.033 3.178  C12  HBY 11 
HBY C11  C11  C 0 1 N N N 142.976 -24.616 76.260 -3.846 -0.030 2.092  C11  HBY 12 
HBY C13  C13  C 0 1 N N N 144.787 -26.757 71.157 -0.074 1.164  -2.313 C13  HBY 13 
HBY C14  C14  C 0 1 N N N 147.312 -27.938 70.979 -1.422 3.589  -2.478 C14  HBY 14 
HBY C15  C15  C 0 1 N N N 143.806 -32.259 77.039 2.719  1.232  4.352  C15  HBY 15 
HBY N1   N1   N 0 1 N N N 143.339 -27.123 73.318 -0.299 -0.434 -0.467 N1   HBY 16 
HBY N2   N2   N 0 1 N N N 141.489 -28.740 71.550 2.274  -0.919 -1.339 N2   HBY 17 
HBY O1   O1   O 0 1 N N N 144.302 -24.881 73.805 -2.421 -1.019 -0.754 O1   HBY 18 
HBY O2   O2   O 0 1 N N N 144.469 -26.531 75.554 -1.699 -0.897 1.340  O2   HBY 19 
HBY O3   O3   O 0 1 N N N 144.265 -31.064 76.233 1.431  1.073  3.753  O3   HBY 20 
HBY S1   S1   S 0 1 N N N 141.905 -27.129 69.177 1.538  -1.600 -3.792 S1   HBY 21 
HBY S2   S2   S 0 1 N N N 145.959 -27.773 72.229 -1.689 1.886  -1.913 S2   HBY 22 
HBY H1   H1   H 0 1 N N N 142.890 -25.763 71.704 -0.845 -0.843 -2.457 H1   HBY 23 
HBY H5   H5   H 0 1 N N N 144.409 -28.544 75.338 -0.449 0.502  2.020  H5   HBY 24 
HBY H7   H7   H 0 1 N N N 141.808 -32.144 74.866 3.769  0.552  2.703  H7   HBY 25 
HBY H8   H8   H 0 1 N N N 140.463 -30.890 72.969 4.156  -0.332 0.440  H8   HBY 26 
HBY H10  H10  H 0 1 N N N 143.700 -26.233 77.607 -3.500 -1.929 1.136  H10  HBY 27 
HBY H121 1H12 H 0 0 N N N 146.079 -25.556 77.754 -3.798 -2.322 3.566  H121 HBY 28 
HBY H122 2H12 H 0 0 N N N 145.715 -24.108 76.677 -2.218 -2.925 3.011  H122 HBY 29 
HBY H123 3H12 H 0 0 N N N 144.966 -24.159 78.199 -2.321 -1.386 3.899  H123 HBY 30 
HBY H111 1H11 H 0 0 N N N 142.107 -25.154 75.814 -3.346 0.616  2.813  H111 HBY 31 
HBY H112 2H11 H 0 0 N N N 142.649 -23.921 77.068 -3.973 0.504  1.151  H112 HBY 32 
HBY H113 3H11 H 0 0 N N N 143.397 -23.870 75.546 -4.823 -0.319 2.480  H113 HBY 33 
HBY H131 1H13 H 0 0 N N N 144.802 -27.086 70.091 0.705  1.694  -1.767 H131 HBY 34 
HBY H132 2H13 H 0 0 N N N 145.152 -25.714 71.009 0.107  1.252  -3.384 H132 HBY 35 
HBY H141 1H14 H 0 0 N N N 148.005 -28.538 71.612 -2.324 4.175  -2.305 H141 HBY 36 
HBY H142 2H14 H 0 0 N N N 147.036 -28.360 69.984 -0.591 4.028  -1.926 H142 HBY 37 
HBY H143 3H14 H 0 0 N N N 147.714 -26.996 70.537 -1.189 3.586  -3.543 H143 HBY 38 
HBY H151 1H15 H 0 0 N N N 144.471 -32.718 77.807 2.603  1.623  5.363  H151 HBY 39 
HBY H152 2H15 H 0 0 N N N 142.838 -31.997 77.528 3.224  0.267  4.391  H152 HBY 40 
HBY H153 3H15 H 0 0 N N N 143.492 -33.058 76.327 3.312  1.929  3.759  H153 HBY 41 
HBY HN2  HN2  H 0 1 N N N 140.648 -29.117 71.112 3.142  -1.279 -1.583 HN2  HBY 42 
# 
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 
HBY C1  C2   SING N N 1  
HBY C1  C13  SING N N 2  
HBY C1  N1   SING N N 3  
HBY C1  H1   SING N N 4  
HBY C2  N2   SING N N 5  
HBY C2  S1   DOUB N N 6  
HBY C3  C4   DOUB Y N 7  
HBY C3  C8   SING Y N 8  
HBY C3  N2   SING N N 9  
HBY C4  C5   SING Y N 10 
HBY C4  N1   SING N N 11 
HBY C5  C6   DOUB Y N 12 
HBY C5  H5   SING N N 13 
HBY C6  C7   SING Y N 14 
HBY C6  O3   SING N N 15 
HBY C7  C8   DOUB Y N 16 
HBY C7  H7   SING N N 17 
HBY C8  H8   SING N N 18 
HBY C9  N1   SING N N 19 
HBY C9  O1   DOUB N N 20 
HBY C9  O2   SING N N 21 
HBY C10 C12  SING N N 22 
HBY C10 C11  SING N N 23 
HBY C10 O2   SING N N 24 
HBY C10 H10  SING N N 25 
HBY C12 H121 SING N N 26 
HBY C12 H122 SING N N 27 
HBY C12 H123 SING N N 28 
HBY C11 H111 SING N N 29 
HBY C11 H112 SING N N 30 
HBY C11 H113 SING N N 31 
HBY C13 S2   SING N N 32 
HBY C13 H131 SING N N 33 
HBY C13 H132 SING N N 34 
HBY C14 S2   SING N N 35 
HBY C14 H141 SING N N 36 
HBY C14 H142 SING N N 37 
HBY C14 H143 SING N N 38 
HBY C15 O3   SING N N 39 
HBY C15 H151 SING N N 40 
HBY C15 H152 SING N N 41 
HBY C15 H153 SING N N 42 
HBY N2  HN2  SING N N 43 
# 
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 
HBY SMILES           ACDLabs              10.04 S=C2Nc1c(cc(OC)cc1)N(C(=O)OC(C)C)C2CSC                                                                                                
HBY InChI            InChI                1.02b InChI=1/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1/f/h16H 
HBY InChIKey         InChI                1.02b GWKIPRVERALPRD-UGTGXVSFDM                                                                                                             
HBY SMILES_CANONICAL CACTVS               3.341 COc1ccc2NC(=S)[C@H](CSC)N(C(=O)OC(C)C)c2c1                                                                                            
HBY SMILES           CACTVS               3.341 COc1ccc2NC(=S)[CH](CSC)N(C(=O)OC(C)C)c2c1                                                                                             
HBY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)OC(=O)N1c2cc(ccc2NC(=S)[C@@H]1CSC)OC                                                                                             
HBY SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)OC(=O)N1c2cc(ccc2NC(=S)C1CSC)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 
HBY "SYSTEMATIC NAME" ACDLabs              10.04 "1-methylethyl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-thioxo-3,4-dihydroquinoxaline-1(2H)-carboxylate" 
HBY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "propan-2-yl (2S)-7-methoxy-2-(methylsulfanylmethyl)-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate"  
# 
