data_EMD
# 
_chem_comp.id                                    EMD 
_chem_comp.name                                  5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 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                     2001-04-20 
_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                        425.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EMD 
_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        1IH0 
_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 
EMD S1   S1   S 0 1 N N N 60.959 0.574  3.266  1.361  -1.329 6.206  S1   EMD 1  
EMD C2   C2   C 0 1 N N N 62.469 1.123  2.501  0.059  -0.556 7.110  C2   EMD 2  
EMD O2   O2   O 0 1 N N N 63.522 0.522  2.708  0.052  -0.600 8.326  O2   EMD 3  
EMD N3   N3   N 0 1 N N N 62.425 2.113  1.617  -0.924 0.081  6.454  N3   EMD 4  
EMD N4   N4   N 0 1 N N N 61.273 2.749  1.208  -0.978 0.161  5.068  N4   EMD 5  
EMD C5   C5   C 0 1 N N N 60.022 2.550  1.451  0.030  0.039  4.283  C5   EMD 6  
EMD C6   C6   C 0 1 N N R 59.635 1.301  2.271  1.425  -0.221 4.778  C6   EMD 7  
EMD C7   C7   C 0 1 N N N 59.103 0.212  1.339  2.071  1.103  5.188  C7   EMD 8  
EMD C8   C8   C 0 1 Y N N 58.989 3.699  1.174  -0.191 0.155  2.830  C8   EMD 9  
EMD C9   C9   C 0 1 Y N N 58.273 4.261  2.239  -1.474 0.391  2.335  C9   EMD 10 
EMD C10  C10  C 0 1 Y N N 57.347 5.292  2.003  -1.684 0.501  0.973  C10  EMD 11 
EMD C11  C11  C 0 1 Y N N 57.148 5.749  0.677  -0.612 0.371  0.099  C11  EMD 12 
EMD C12  C12  C 0 1 Y N N 57.867 5.183  -0.383 0.668  0.140  0.590  C12  EMD 13 
EMD C13  C13  C 0 1 Y N N 58.789 4.159  -0.134 0.883  0.028  1.945  C13  EMD 14 
EMD N14  N14  N 0 1 N N N 56.134 6.860  0.433  -0.799 0.490  -1.282 N14  EMD 15 
EMD C15  C15  C 0 1 N N N 55.672 7.696  1.621  -2.165 0.443  -1.822 C15  EMD 16 
EMD C16  C16  C 0 1 N N N 56.319 7.399  2.958  -3.048 1.335  -0.939 C16  EMD 17 
EMD C17  C17  C 0 1 N N N 56.569 5.890  3.184  -3.082 0.752  0.472  C17  EMD 18 
EMD C18  C18  C 0 1 N N N 55.607 7.148  -0.822 0.257  0.638  -2.106 C18  EMD 19 
EMD O18  O18  O 0 1 N N N 55.938 6.509  -1.820 1.274  1.166  -1.700 O18  EMD 20 
EMD C19  C19  C 0 1 Y N N 54.588 8.273  -1.021 0.179  0.161  -3.500 C19  EMD 21 
EMD C20  C20  C 0 1 Y N N 54.924 9.393  -1.793 1.197  0.473  -4.405 C20  EMD 22 
EMD C21  C21  C 0 1 Y N N 54.053 10.492 -1.852 1.121  0.021  -5.708 C21  EMD 23 
EMD O21  O21  O 0 1 N N N 54.433 11.586 -2.638 2.110  0.322  -6.591 O21  EMD 24 
EMD C22  C22  C 0 1 Y N N 52.860 10.472 -1.149 0.026  -0.736 -6.120 C22  EMD 25 
EMD O22  O22  O 0 1 N N N 51.961 11.544 -1.176 -0.049 -1.176 -7.402 O22  EMD 26 
EMD C23  C23  C 0 1 Y N N 52.519 9.353  -0.375 -0.985 -1.046 -5.221 C23  EMD 27 
EMD C24  C24  C 0 1 Y N N 53.382 8.254  -0.311 -0.913 -0.602 -3.918 C24  EMD 28 
EMD C25  C25  C 0 1 N N N 55.792 11.861 -3.063 3.072  1.107  -5.882 C25  EMD 29 
EMD C26  C26  C 0 1 N N N 51.040 11.867 -0.104 -1.265 -1.917 -7.514 C26  EMD 30 
EMD H3   H3   H 0 1 N N N 63.351 2.436  1.301  -1.628 0.504  6.970  H3   EMD 31 
EMD H6   H6   H 0 1 N N N 58.836 1.586  2.940  2.014  -0.683 3.986  H6   EMD 32 
EMD H71  1H7  H 0 1 N N N 58.635 -0.565 1.924  3.082  0.918  5.550  H71  EMD 33 
EMD H72  2H7  H 0 1 N N N 59.921 -0.207 0.771  2.109  1.771  4.327  H72  EMD 34 
EMD H73  3H7  H 0 1 N N N 58.377 0.640  0.663  1.480  1.565  5.980  H73  EMD 35 
EMD H9   H9   H 0 1 N N N 58.429 3.902  3.245  -2.305 0.489  3.017  H9   EMD 36 
EMD H12  H12  H 0 1 N N N 57.715 5.537  -1.391 1.497  0.043  -0.094 H12  EMD 37 
EMD H13  H13  H 0 1 N N N 59.342 3.725  -0.954 1.878  -0.155 2.323  H13  EMD 38 
EMD H151 1H15 H 0 0 N N N 54.608 7.562  1.742  -2.170 0.816  -2.846 H151 EMD 39 
EMD H152 2H15 H 0 0 N N N 55.847 8.741  1.405  -2.536 -0.581 -1.799 H152 EMD 40 
EMD H161 1H16 H 0 0 N N N 55.704 7.794  3.754  -2.634 2.343  -0.909 H161 EMD 41 
EMD H162 2H16 H 0 0 N N N 57.250 7.941  3.029  -4.058 1.365  -1.346 H162 EMD 42 
EMD H171 1H17 H 0 0 N N N 55.606 5.352  3.310  -3.582 1.455  1.139  H171 EMD 43 
EMD H172 2H17 H 0 0 N N N 57.134 5.731  4.126  -3.635 -0.186 0.461  H172 EMD 44 
EMD H20  H20  H 0 1 N N N 55.853 9.416  -2.344 2.042  1.064  -4.086 H20  EMD 45 
EMD H23  H23  H 0 1 N N N 51.589 9.339  0.172  -1.829 -1.637 -5.543 H23  EMD 46 
EMD H24  H24  H 0 1 N N N 53.113 7.397  0.288  -1.701 -0.844 -3.221 H24  EMD 47 
EMD H251 1H25 H 0 0 N N N 56.494 11.329 -2.439 3.888  1.374  -6.553 H251 EMD 48 
EMD H252 2H25 H 0 0 N N N 55.999 12.919 -2.994 2.596  2.014  -5.509 H252 EMD 49 
EMD H253 3H25 H 0 0 N N N 55.935 11.547 -4.087 3.464  0.531  -5.044 H253 EMD 50 
EMD H261 1H26 H 0 0 N N N 51.400 12.718 0.455  -1.370 -2.293 -8.532 H261 EMD 51 
EMD H262 2H26 H 0 0 N N N 50.943 11.028 0.570  -1.245 -2.756 -6.818 H262 EMD 52 
EMD H263 3H26 H 0 0 N N N 50.067 12.103 -0.505 -2.109 -1.269 -7.277 H263 EMD 53 
# 
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 
EMD S1  C2   SING N N 1  
EMD S1  C6   SING N N 2  
EMD C2  O2   DOUB N N 3  
EMD C2  N3   SING N N 4  
EMD N3  N4   SING N N 5  
EMD N3  H3   SING N N 6  
EMD N4  C5   DOUB N N 7  
EMD C5  C6   SING N N 8  
EMD C5  C8   SING N N 9  
EMD C6  C7   SING N N 10 
EMD C6  H6   SING N N 11 
EMD C7  H71  SING N N 12 
EMD C7  H72  SING N N 13 
EMD C7  H73  SING N N 14 
EMD C8  C9   DOUB Y N 15 
EMD C8  C13  SING Y N 16 
EMD C9  C10  SING Y N 17 
EMD C9  H9   SING N N 18 
EMD C10 C11  DOUB Y N 19 
EMD C10 C17  SING N N 20 
EMD C11 C12  SING Y N 21 
EMD C11 N14  SING N N 22 
EMD C12 C13  DOUB Y N 23 
EMD C12 H12  SING N N 24 
EMD C13 H13  SING N N 25 
EMD N14 C15  SING N N 26 
EMD N14 C18  SING N N 27 
EMD C15 C16  SING N N 28 
EMD C15 H151 SING N N 29 
EMD C15 H152 SING N N 30 
EMD C16 C17  SING N N 31 
EMD C16 H161 SING N N 32 
EMD C16 H162 SING N N 33 
EMD C17 H171 SING N N 34 
EMD C17 H172 SING N N 35 
EMD C18 O18  DOUB N N 36 
EMD C18 C19  SING N N 37 
EMD C19 C20  DOUB Y N 38 
EMD C19 C24  SING Y N 39 
EMD C20 C21  SING Y N 40 
EMD C20 H20  SING N N 41 
EMD C21 O21  SING N N 42 
EMD C21 C22  DOUB Y N 43 
EMD O21 C25  SING N N 44 
EMD C22 O22  SING N N 45 
EMD C22 C23  SING Y N 46 
EMD O22 C26  SING N N 47 
EMD C23 C24  DOUB Y N 48 
EMD C23 H23  SING N N 49 
EMD C24 H24  SING N N 50 
EMD C25 H251 SING N N 51 
EMD C25 H252 SING N N 52 
EMD C25 H253 SING N N 53 
EMD C26 H261 SING N N 54 
EMD C26 H262 SING N N 55 
EMD C26 H263 SING N N 56 
# 
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 
EMD SMILES           ACDLabs              10.04 O=C1SC(C(=NN1)c2cc4c(cc2)N(C(=O)c3ccc(OC)c(OC)c3)CCC4)C                                                                                                                  
EMD InChI            InChI                1.02b InChI=1/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1/f/h24H 
EMD InChIKey         InChI                1.02b IZLRMTJLQCLMKF-INVVONRMDB                                                                                                                                                
EMD SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H]4C                                                                                                                   
EMD SMILES           CACTVS               3.341 COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[CH]4C                                                                                                                     
EMD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC                                                                                                               
EMD SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)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 
EMD "SYSTEMATIC NAME" ACDLabs              10.04 (6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one 
EMD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6R)-5-[1-(3,4-dimethoxyphenyl)carbonyl-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one         
# 
