data_K03
# 
_chem_comp.id                                    K03 
_chem_comp.name                                  N,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 N2 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-10 
_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                        390.563 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K03 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
K03 O12  O12  O 0 1 N N N 31.139 14.327 12.618 -2.071 1.202  0.668  O12  K03 1  
K03 C11  C11  C 0 1 N N N 30.670 13.894 13.645 -1.650 0.287  -0.037 C11  K03 2  
K03 C13  C13  C 0 1 N N N 31.581 13.295 14.672 -2.570 -0.537 -0.839 C13  K03 3  
K03 S17  S17  S 0 1 N N N 33.359 13.487 14.500 -1.908 -1.802 -1.744 S17  K03 4  
K03 C16  C16  C 0 1 N N N 33.698 12.587 15.998 -3.465 -2.221 -2.322 C16  K03 5  
K03 C15  C15  C 0 1 N N N 32.464 12.205 16.528 -4.443 -1.394 -1.816 C15  K03 6  
K03 C14  C14  C 0 1 N N N 31.311 12.574 15.826 -3.908 -0.403 -0.942 C14  K03 7  
K03 N10  N10  N 0 1 N N N 29.348 13.936 13.889 -0.270 -0.070 -0.106 N10  K03 8  
K03 C9   C9   C 0 1 N N N 28.451 14.357 12.941 0.801  0.480  0.544  C9   K03 9  
K03 S18  S18  S 0 1 N N N 28.358 13.667 11.306 0.470  1.788  1.597  S18  K03 10 
K03 C19  C19  C 0 1 N N N 27.037 14.793 10.901 2.116  1.945  2.004  C19  K03 11 
K03 C26  C26  C 0 1 N N N 26.719 15.632 11.971 2.915  1.019  1.361  C26  K03 12 
K03 C25  C25  C 0 1 N N N 25.625 16.667 11.797 4.403  0.972  1.547  C25  K03 13 
K03 C22  C22  C 0 1 N N N 25.264 16.891 10.304 4.878  1.747  2.809  C22  K03 14 
K03 C24  C24  C 0 1 N N N 26.290 17.795 9.627  4.652  0.898  4.076  C24  K03 15 
K03 C23  C23  C 0 1 N N N 23.957 17.656 10.287 6.388  2.024  2.683  C23  K03 16 
K03 C21  C21  C 0 1 N N N 25.139 15.568 9.521  4.126  3.105  2.916  C21  K03 17 
K03 C20  C20  C 0 1 N N N 26.438 14.730 9.516  2.596  2.962  2.987  C20  K03 18 
K03 C8   C8   C 0 1 N N N 27.533 15.393 13.120 2.144  0.171  0.510  C8   K03 19 
K03 C6   C6   C 0 1 N N N 27.397 16.132 14.427 2.670  -0.893 -0.310 C6   K03 20 
K03 O7   O7   O 0 1 N N N 26.336 16.016 15.030 3.005  -0.608 -1.473 O7   K03 21 
K03 N3   N3   N 0 1 N N N 28.366 16.855 15.008 2.769  -2.196 0.225  N3   K03 22 
K03 C4   C4   C 0 1 N N N 29.647 17.203 14.403 3.276  -3.318 -0.553 C4   K03 23 
K03 C5   C5   C 0 1 N N N 29.606 18.612 13.856 4.752  -3.454 -0.401 C5   K03 24 
K03 C2   C2   C 0 1 N N N 28.152 17.322 16.385 2.369  -2.507 1.596  C2   K03 25 
K03 C1   C1   C 0 1 N N N 29.296 16.999 17.319 0.932  -2.900 1.661  C1   K03 26 
K03 H10  H10  H 0 1 N N N 29.010 13.652 14.786 -0.048 -0.862 -0.740 H10  K03 27 
K03 H14  H14  H 0 1 N N N 30.312 12.323 16.150 -4.501 0.348  -0.436 H14  K03 28 
K03 H16  H16  H 0 1 N N N 34.671 12.377 16.416 -3.589 -3.051 -3.003 H16  K03 29 
K03 H15  H15  H 0 1 N N N 32.401 11.644 17.449 -5.493 -1.495 -2.061 H15  K03 30 
K03 H201 1H20 H 0 0 N N N 27.147 15.139 8.781  2.132  3.938  2.802  H201 K03 31 
K03 H202 2H20 H 0 0 N N N 26.219 13.688 9.241  2.306  2.647  3.997  H202 K03 32 
K03 H251 1H25 H 0 0 N N N 24.726 16.319 12.327 4.742  -0.071 1.595  H251 K03 33 
K03 H252 2H25 H 0 0 N N N 25.991 17.621 12.205 4.861  1.416  0.652  H252 K03 34 
K03 H241 1H24 H 0 0 N N N 25.966 18.013 8.599  5.216  1.308  4.919  H241 K03 35 
K03 H242 2H24 H 0 0 N N N 26.378 18.736 10.190 3.592  0.883  4.345  H242 K03 36 
K03 H243 3H24 H 0 0 N N N 27.266 17.288 9.604  4.980  -0.133 3.911  H243 K03 37 
K03 H231 1H23 H 0 0 N N N 23.627 17.841 11.320 6.564  3.055  2.362  H231 K03 38 
K03 H232 2H23 H 0 0 N N N 24.101 18.616 9.770  6.888  1.873  3.645  H232 K03 39 
K03 H233 3H23 H 0 0 N N N 23.194 17.066 9.759  6.842  1.352  1.949  H233 K03 40 
K03 H211 1H21 H 0 0 N N N 24.345 14.967 9.988  4.379  3.716  2.038  H211 K03 41 
K03 H212 2H21 H 0 0 N N N 24.914 15.828 8.476  4.475  3.665  3.791  H212 K03 42 
K03 H4C1 1H4C H 0 0 N N N 30.437 17.134 15.165 2.769  -4.223 -0.204 H4C1 K03 43 
K03 H4C2 2H4C H 0 0 N N N 29.854 16.505 13.578 3.007  -3.145 -1.600 H4C2 K03 44 
K03 H2C1 1H2C H 0 0 N N N 28.029 18.415 16.360 3.005  -3.322 1.953  H2C1 K03 45 
K03 H2C2 2H2C H 0 0 N N N 27.262 16.802 16.770 2.557  -1.620 2.207  H2C2 K03 46 
K03 H5C1 1H5C H 0 0 N N N 29.596 19.329 14.690 5.267  -2.558 -0.765 H5C1 K03 47 
K03 H5C2 2H5C H 0 0 N N N 30.494 18.789 13.231 5.023  -3.625 0.646  H5C2 K03 48 
K03 H5C3 3H5C H 0 0 N N N 28.698 18.743 13.249 5.109  -4.309 -0.987 H5C3 K03 49 
K03 H1C1 1H1C H 0 0 N N N 30.230 16.921 16.743 0.287  -2.081 1.322  H1C1 K03 50 
K03 H1C2 2H1C H 0 0 N N N 29.394 17.798 18.068 0.742  -3.787 1.049  H1C2 K03 51 
K03 H1C3 3H1C H 0 0 N N N 29.097 16.043 17.826 0.658  -3.137 2.696  H1C3 K03 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 
K03 O12 C11  DOUB N N 1  
K03 C11 C13  SING N N 2  
K03 C13 S17  SING N N 3  
K03 S17 C16  SING N N 4  
K03 C16 C15  DOUB N N 5  
K03 C13 C14  DOUB N N 6  
K03 C15 C14  SING N N 7  
K03 C11 N10  SING N N 8  
K03 N10 C9   SING N N 9  
K03 C9  S18  SING N N 10 
K03 S18 C19  SING N N 11 
K03 C19 C26  DOUB N N 12 
K03 C26 C25  SING N N 13 
K03 C25 C22  SING N N 14 
K03 C22 C24  SING N N 15 
K03 C22 C23  SING N N 16 
K03 C22 C21  SING N N 17 
K03 C19 C20  SING N N 18 
K03 C21 C20  SING N N 19 
K03 C9  C8   DOUB N N 20 
K03 C26 C8   SING N N 21 
K03 C8  C6   SING N N 22 
K03 C6  O7   DOUB N N 23 
K03 C6  N3   SING N N 24 
K03 N3  C4   SING N N 25 
K03 C4  C5   SING N N 26 
K03 N3  C2   SING N N 27 
K03 C2  C1   SING N N 28 
K03 N10 H10  SING N N 29 
K03 C14 H14  SING N N 30 
K03 C16 H16  SING N N 31 
K03 C15 H15  SING N N 32 
K03 C20 H201 SING N N 33 
K03 C20 H202 SING N N 34 
K03 C25 H251 SING N N 35 
K03 C25 H252 SING N N 36 
K03 C24 H241 SING N N 37 
K03 C24 H242 SING N N 38 
K03 C24 H243 SING N N 39 
K03 C23 H231 SING N N 40 
K03 C23 H232 SING N N 41 
K03 C23 H233 SING N N 42 
K03 C21 H211 SING N N 43 
K03 C21 H212 SING N N 44 
K03 C4  H4C1 SING N N 45 
K03 C4  H4C2 SING N N 46 
K03 C2  H2C1 SING N N 47 
K03 C2  H2C2 SING N N 48 
K03 C5  H5C1 SING N N 49 
K03 C5  H5C2 SING N N 50 
K03 C5  H5C3 SING N N 51 
K03 C1  H1C1 SING N N 52 
K03 C1  H1C2 SING N N 53 
K03 C1  H1C3 SING N N 54 
# 
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 
K03 SMILES           ACDLabs              10.04 O=C(c1c3c(sc1NC(=O)c2sccc2)CCC(C3)(C)C)N(CC)CC                                                                                                    
K03 InChI            InChI                1.02b InChI=1/C20H26N2O2S2/c1-5-22(6-2)19(24)16-13-12-20(3,4)10-9-14(13)26-18(16)21-17(23)15-8-7-11-25-15/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,21,23)/f/h21H 
K03 InChIKey         InChI                1.02b BCQPPORYBRTCLZ-PKSOQXRJCM                                                                                                                         
K03 SMILES_CANONICAL CACTVS               3.341 CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCC(C)(C)Cc13                                                                                                    
K03 SMILES           CACTVS               3.341 CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCC(C)(C)Cc13                                                                                                    
K03 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)(C)C                                                                                                    
K03 SMILES           "OpenEye OEToolkits" 1.5.0 CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)(C)C                                                                                                    
# 
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 
K03 "SYSTEMATIC NAME" ACDLabs              10.04 N,N-diethyl-5,5-dimethyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 
K03 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N,N-diethyl-5,5-dimethyl-2-(thiophen-2-ylcarbonylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxamide       
# 
