data_888
# 
_chem_comp.id                                    888 
_chem_comp.name                                  3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-4-HYDROXY-1-(3-METHYLBUTYL)-3,4-DIHYDROQUINOLIN-2(1H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-01 
_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                        413.490 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     888 
_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        2FVC 
_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 
888 C1   C1   C 0 1 Y N N -9.443  43.665 -6.984  -2.030 -0.369 0.908  C1   888 1  
888 C2   C2   C 0 1 Y N N -8.833  42.539 -6.364  -2.031 -1.183 2.043  C2   888 2  
888 C3   C3   C 0 1 Y N N -8.823  42.425 -4.954  -2.963 -0.976 3.038  C3   888 3  
888 C4   C4   C 0 1 Y N N -9.427  43.434 -4.159  -3.906 0.030  2.923  C4   888 4  
888 C5   C5   C 0 1 Y N N -10.036 44.563 -4.778  -3.924 0.837  1.796  C5   888 5  
888 C6   C6   C 0 1 Y N N -10.034 44.665 -6.182  -3.003 0.633  0.802  C6   888 6  
888 S11  S11  S 0 1 N N N -10.776 46.048 -7.018  -3.000 1.612  -0.672 S11  888 7  
888 N12  N12  N 0 1 N N N -10.336 45.947 -8.585  -1.433 1.455  -1.240 N12  888 8  
888 C13  C13  C 0 1 N N N -9.884  44.777 -9.123  -0.843 0.227  -1.061 C13  888 9  
888 N14  N14  N 0 1 N N N -9.478  43.752 -8.325  -1.112 -0.557 -0.080 N14  888 10 
888 C15  C15  C 0 1 N N R -9.905  44.482 -10.595 0.182  -0.223 -2.070 C15  888 11 
888 C16  C16  C 0 1 N N S -10.730 45.226 -11.415 0.248  -1.750 -2.080 C16  888 12 
888 C17  C17  C 0 1 Y N N -10.795 44.893 -12.854 0.910  -2.238 -0.818 C17  888 13 
888 C18  C18  C 0 1 Y N N -9.998  43.814 -13.391 1.909  -1.485 -0.220 C18  888 14 
888 N19  N19  N 0 1 N N N -9.123  43.059 -12.544 2.292  -0.260 -0.774 N19  888 15 
888 C20  C20  C 0 1 N N N -9.058  43.351 -11.178 1.529  0.342  -1.702 C20  888 16 
888 C21  C21  C 0 1 Y N N -11.668 45.641 -13.703 0.524  -3.441 -0.258 C21  888 17 
888 C22  C22  C 0 1 Y N N -11.776 45.341 -15.068 1.138  -3.898 0.893  C22  888 18 
888 C23  C23  C 0 1 Y N N -11.011 44.289 -15.610 2.143  -3.155 1.486  C23  888 19 
888 C24  C24  C 0 1 Y N N -10.134 43.542 -14.791 2.530  -1.950 0.933  C24  888 20 
888 O29  O29  O 0 1 N N N -11.521 46.261 -10.965 -1.076 -2.283 -2.159 O29  888 21 
888 O30  O30  O 0 1 N N N -8.348  42.721 -10.392 1.928  1.349  -2.248 O30  888 22 
888 C31  C31  C 0 1 N N N -8.290  41.935 -13.100 3.542  0.371  -0.343 C31  888 23 
888 C32  C32  C 0 1 N N N -6.941  42.256 -13.812 3.264  1.291  0.847  C32  888 24 
888 C35  C35  C 0 1 N N N -6.016  43.214 -13.040 4.569  1.951  1.298  C35  888 25 
888 C38  C38  C 0 1 N N N -4.946  43.787 -13.979 5.086  2.869  0.188  C38  888 26 
888 O46  O46  O 0 1 N N N -10.194 47.258 -6.526  -3.836 0.936  -1.603 O46  888 27 
888 O47  O47  O 0 1 N N N -12.196 45.893 -6.947  -3.141 2.963  -0.255 O47  888 28 
888 C7   C7   C 0 1 N N N -5.337  42.492 -11.857 4.315  2.772  2.563  C7   888 29 
888 H2   H2   H 0 1 N N N -8.377  41.770 -6.971  -1.303 -1.975 2.141  H2   888 30 
888 H3   H3   H 0 1 N N N -8.357  41.572 -4.483  -2.957 -1.606 3.916  H3   888 31 
888 H4   H4   H 0 1 N N N -9.425  43.345 -3.083  -4.627 0.187  3.711  H4   888 32 
888 H5   H5   H 0 1 N N N -10.495 45.333 -4.176  -4.660 1.622  1.701  H5   888 33 
888 H12  H12  H 0 1 N N N -10.399 46.760 -9.164  -0.971 2.189  -1.675 H12  888 34 
888 H15  H15  H 0 1 N N N -8.834  44.650 -10.782 -0.103 0.134  -3.060 H15  888 35 
888 H16  H16  H 0 1 N N N -10.344 45.473 -10.415 0.824  -2.083 -2.944 H16  888 36 
888 H21  H21  H 0 1 N N N -12.252 46.448 -13.287 -0.259 -4.025 -0.720 H21  888 37 
888 H22  H22  H 0 1 N N N -12.441 45.912 -15.700 0.833  -4.837 1.331  H22  888 38 
888 H23  H23  H 0 1 N N N -11.096 44.051 -16.660 2.625  -3.517 2.382  H23  888 39 
888 H24  H24  H 0 1 N N N -9.552  42.746 -15.232 3.317  -1.372 1.394  H24  888 40 
888 H29  H29  H 0 1 N N N -11.703 46.142 -10.040 -0.990 -3.246 -2.163 H29  888 41 
888 H311 1H31 H 0 0 N N N -8.916  41.513 -13.900 3.956  0.955  -1.165 H311 888 42 
888 H312 2H31 H 0 0 N N N -8.041  41.286 -12.247 4.255  -0.399 -0.049 H312 888 43 
888 H321 1H32 H 0 0 N N N -7.197  42.761 -14.755 2.850  0.707  1.669  H321 888 44 
888 H322 2H32 H 0 0 N N N -6.401  41.308 -13.950 2.551  2.061  0.553  H322 888 45 
888 H35  H35  H 0 1 N N N -6.630  44.035 -12.643 5.312  1.181  1.507  H35  888 46 
888 H381 1H38 H 0 0 N N N -4.096  43.090 -14.035 6.016  3.339  0.509  H381 888 47 
888 H382 2H38 H 0 0 N N N -4.600  44.757 -13.592 5.267  2.284  -0.713 H382 888 48 
888 H383 3H38 H 0 0 N N N -5.374  43.924 -14.983 4.343  3.639  -0.021 H383 888 49 
888 H71  1H7  H 0 1 N N N -5.983  42.557 -10.969 3.573  3.542  2.354  H71  888 50 
888 H72  2H7  H 0 1 N N N -4.369  42.969 -11.643 3.947  2.118  3.353  H72  888 51 
888 H73  3H7  H 0 1 N N N -5.175  41.435 -12.116 5.245  3.242  2.884  H73  888 52 
# 
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 
888 C1  C2   DOUB Y N 1  
888 C1  C6   SING Y N 2  
888 C1  N14  SING N N 3  
888 C2  C3   SING Y N 4  
888 C2  H2   SING N N 5  
888 C3  C4   DOUB Y N 6  
888 C3  H3   SING N N 7  
888 C4  C5   SING Y N 8  
888 C4  H4   SING N N 9  
888 C5  C6   DOUB Y N 10 
888 C5  H5   SING N N 11 
888 C6  S11  SING N N 12 
888 S11 N12  SING N N 13 
888 S11 O46  DOUB N N 14 
888 S11 O47  DOUB N N 15 
888 N12 C13  SING N N 16 
888 N12 H12  SING N N 17 
888 C13 N14  DOUB N N 18 
888 C13 C15  SING N N 19 
888 C15 C16  SING N N 20 
888 C15 C20  SING N N 21 
888 C15 H15  SING N N 22 
888 C16 C17  SING N N 23 
888 C16 O29  SING N N 24 
888 C16 H16  SING N N 25 
888 C17 C18  SING Y N 26 
888 C17 C21  DOUB Y N 27 
888 C18 N19  SING N N 28 
888 C18 C24  DOUB Y N 29 
888 N19 C20  SING N N 30 
888 N19 C31  SING N N 31 
888 C20 O30  DOUB N N 32 
888 C21 C22  SING Y N 33 
888 C21 H21  SING N N 34 
888 C22 C23  DOUB Y N 35 
888 C22 H22  SING N N 36 
888 C23 C24  SING Y N 37 
888 C23 H23  SING N N 38 
888 C24 H24  SING N N 39 
888 O29 H29  SING N N 40 
888 C31 C32  SING N N 41 
888 C31 H311 SING N N 42 
888 C31 H312 SING N N 43 
888 C32 C35  SING N N 44 
888 C32 H321 SING N N 45 
888 C32 H322 SING N N 46 
888 C35 C38  SING N N 47 
888 C35 C7   SING N N 48 
888 C35 H35  SING N N 49 
888 C38 H381 SING N N 50 
888 C38 H382 SING N N 51 
888 C38 H383 SING N N 52 
888 C7  H71  SING N N 53 
888 C7  H72  SING N N 54 
888 C7  H73  SING N N 55 
# 
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 
888 SMILES           ACDLabs              10.04 O=C4N(c1ccccc1C(O)C4C3=Nc2c(cccc2)S(=O)(=O)N3)CCC(C)C                                                                                                                           
888 InChI            InChI                1.02b InChI=1/C21H23N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,18-19,25H,11-12H2,1-2H3,(H,22,23)/t18-,19+/m0/s1/f/h23H 
888 InChIKey         InChI                1.02b MGKPBCDNJJGLBC-XJBJPSEJDI                                                                                                                                                       
888 SMILES_CANONICAL CACTVS               3.341 CC(C)CCN1C(=O)[C@@H]([C@H](O)c2ccccc12)C3=Nc4ccccc4[S](=O)(=O)N3                                                                                                                
888 SMILES           CACTVS               3.341 CC(C)CCN1C(=O)[CH]([CH](O)c2ccccc12)C3=Nc4ccccc4[S](=O)(=O)N3                                                                                                                   
888 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCN1c2ccccc2C(C(C1=O)C3=Nc4ccccc4S(=O)(=O)N3)O                                                                                                                             
888 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCN1c2ccccc2C(C(C1=O)C3=Nc4ccccc4S(=O)(=O)N3)O                                                                                                                             
# 
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 
888 "SYSTEMATIC NAME" ACDLabs              10.04 (3R,4S)-3-(1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-3,4-dihydroquinolin-2(1H)-one 
888 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-3,4-dihydroquinolin-2-one           
# 
