data_K02
# 
_chem_comp.id                                    K02 
_chem_comp.name                                  "(5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 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                     2007-04-07 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        376.536 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K02 
_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 
K02 O1   O1   O 0 1 N N N 20.195 14.271 32.242 1.639  1.733  -0.699 O1   K02 1  
K02 C13  C13  C 0 1 N N N 19.189 13.669 31.828 0.556  1.573  -0.141 C13  K02 2  
K02 C14  C14  C 0 1 N N N 18.166 13.083 32.777 -0.189 2.719  0.410  C14  K02 3  
K02 S2   S2   S 0 1 N N N 18.523 13.181 34.463 -1.649 2.402  1.201  S2   K02 4  
K02 C15  C15  C 0 1 N N N 17.129 12.370 35.006 -1.859 4.073  1.511  C15  K02 5  
K02 C16  C16  C 0 1 N N N 16.448 11.985 33.853 -0.821 4.826  1.009  C16  K02 6  
K02 C17  C17  C 0 1 N N N 17.016 12.347 32.640 0.161  4.021  0.362  C17  K02 7  
K02 N2   N2   N 0 1 N N N 19.043 13.450 30.504 -0.041 0.292  0.049  N2   K02 8  
K02 C12  C12  C 0 1 N N N 19.788 14.076 29.560 0.423  -0.943 -0.316 C12  K02 9  
K02 S1   S1   S 0 1 N N N 21.375 13.630 29.269 1.934  -0.987 -1.120 S1   K02 10 
K02 C6   C6   C 0 1 N N N 21.570 14.772 28.024 1.874  -2.684 -1.249 C6   K02 11 
K02 C5   C5   C 0 1 N N N 20.407 15.506 27.836 0.725  -3.220 -0.699 C5   K02 12 
K02 C11  C11  C 0 1 N N N 20.365 16.592 26.772 0.462  -4.695 -0.682 C11  K02 13 
K02 C9   C9   C 0 1 N N N 21.759 17.009 26.325 1.362  -5.452 -1.684 C9   K02 14 
K02 C10  C10  C 0 1 N N N 21.564 17.683 24.963 1.275  -6.958 -1.448 C10  K02 15 
K02 C8   C8   C 0 1 N N N 22.831 15.909 26.165 2.824  -4.965 -1.589 C8   K02 16 
K02 C7   C7   C 0 1 N N N 22.900 14.864 27.290 2.952  -3.470 -1.925 C7   K02 17 
K02 C4   C4   C 0 1 N N N 19.380 15.106 28.701 -0.114 -2.202 -0.154 C4   K02 18 
K02 C3   C3   C 0 1 N N N 18.039 15.796 28.687 -1.380 -2.423 0.500  C3   K02 19 
K02 O2   O2   O 0 1 N N N 17.349 15.742 27.719 -1.364 -2.617 1.729  O2   K02 20 
K02 N1   N1   N 0 1 N N N 17.548 16.500 29.723 -2.566 -2.427 -0.268 N1   K02 21 
K02 C2   C2   C 0 1 N N N 16.114 16.874 29.786 -3.874 -2.659 0.328  C2   K02 22 
K02 C1   C1   C 0 1 N N N 15.403 15.834 30.631 -4.213 -4.111 0.331  C1   K02 23 
K02 C18  C18  C 0 1 N N N 18.373 16.917 30.881 -2.559 -2.197 -1.711 C18  K02 24 
K02 C19  C19  C 0 1 N N N 18.569 18.397 30.862 -2.701 -0.747 -2.025 C19  K02 25 
K02 H2   H2   H 0 1 N N N 18.351 12.793 30.205 -0.958 0.296  0.535  H2   K02 26 
K02 H17  H17  H 0 1 N N N 16.595 12.076 31.683 1.059  4.409  -0.102 H17  K02 27 
K02 H15  H15  H 0 1 N N N 16.834 12.191 36.029 -2.731 4.423  2.045  H15  K02 28 
K02 H16  H16  H 0 1 N N N 15.522 11.431 33.901 -0.767 5.903  1.103  H16  K02 29 
K02 H7C1 1H7C H 0 0 N N N 23.684 15.157 28.004 2.862  -3.334 -3.010 H7C1 K02 30 
K02 H7C2 2H7C H 0 0 N N N 23.128 13.883 26.848 3.945  -3.114 -1.627 H7C2 K02 31 
K02 H111 1H11 H 0 0 N N N 19.817 16.207 25.899 0.644  -5.065 0.336  H111 K02 32 
K02 H112 2H11 H 0 0 N N N 19.868 17.473 27.204 -0.592 -4.890 -0.915 H112 K02 33 
K02 H9   H9   H 0 1 N N N 22.162 17.639 27.132 1.000  -5.253 -2.702 H9   K02 34 
K02 H101 1H10 H 0 0 N N N 21.517 18.774 25.096 1.439  -7.191 -0.391 H101 K02 35 
K02 H102 2H10 H 0 0 N N N 22.408 17.430 24.305 0.289  -7.336 -1.736 H102 K02 36 
K02 H103 3H10 H 0 0 N N N 20.626 17.329 24.510 2.032  -7.484 -2.038 H103 K02 37 
K02 H8C1 1H8C H 0 0 N N N 22.611 15.371 25.231 3.463  -5.542 -2.268 H8C1 K02 38 
K02 H8C2 2H8C H 0 0 N N N 23.800 16.430 26.180 3.199  -5.143 -0.572 H8C2 K02 39 
K02 H2C1 1H2C H 0 0 N N N 16.003 17.870 30.240 -3.850 -2.269 1.350  H2C1 K02 40 
K02 H2C2 2H2C H 0 0 N N N 15.681 16.910 28.775 -4.609 -2.091 -0.249 H2C2 K02 41 
K02 H181 1H18 H 0 0 N N N 17.863 16.630 31.813 -1.616 -2.585 -2.106 H181 K02 42 
K02 H182 2H18 H 0 0 N N N 19.354 16.422 30.823 -3.385 -2.770 -2.143 H182 K02 43 
K02 H1C1 1H1C H 0 0 N N N 15.231 14.928 30.031 -4.256 -4.505 -0.690 H1C1 K02 44 
K02 H1C2 2H1C H 0 0 N N N 16.025 15.583 31.503 -3.477 -4.682 0.908  H1C2 K02 45 
K02 H1C3 3H1C H 0 0 N N N 14.438 16.237 30.972 -5.196 -4.262 0.793  H1C3 K02 46 
K02 H191 1H19 H 0 0 N N N 18.617 18.774 31.894 -3.652 -0.356 -1.647 H191 K02 47 
K02 H192 2H19 H 0 0 N N N 19.508 18.636 30.340 -1.876 -0.171 -1.592 H192 K02 48 
K02 H193 3H19 H 0 0 N N N 17.727 18.871 30.337 -2.683 -0.599 -3.112 H193 K02 49 
# 
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 
K02 O1  C13  DOUB N N 1  
K02 C13 C14  SING N N 2  
K02 C14 S2   SING N N 3  
K02 S2  C15  SING N N 4  
K02 C15 C16  DOUB N N 5  
K02 C14 C17  DOUB N N 6  
K02 C16 C17  SING N N 7  
K02 C13 N2   SING N N 8  
K02 N2  C12  SING N N 9  
K02 C12 S1   SING N N 10 
K02 S1  C6   SING N N 11 
K02 C6  C5   DOUB N N 12 
K02 C5  C11  SING N N 13 
K02 C11 C9   SING N N 14 
K02 C9  C10  SING N N 15 
K02 C9  C8   SING N N 16 
K02 C6  C7   SING N N 17 
K02 C8  C7   SING N N 18 
K02 C12 C4   DOUB N N 19 
K02 C5  C4   SING N N 20 
K02 C4  C3   SING N N 21 
K02 C3  O2   DOUB N N 22 
K02 C3  N1   SING N N 23 
K02 N1  C2   SING N N 24 
K02 C2  C1   SING N N 25 
K02 N1  C18  SING N N 26 
K02 C18 C19  SING N N 27 
K02 N2  H2   SING N N 28 
K02 C17 H17  SING N N 29 
K02 C15 H15  SING N N 30 
K02 C16 H16  SING N N 31 
K02 C7  H7C1 SING N N 32 
K02 C7  H7C2 SING N N 33 
K02 C11 H111 SING N N 34 
K02 C11 H112 SING N N 35 
K02 C9  H9   SING N N 36 
K02 C10 H101 SING N N 37 
K02 C10 H102 SING N N 38 
K02 C10 H103 SING N N 39 
K02 C8  H8C1 SING N N 40 
K02 C8  H8C2 SING N N 41 
K02 C2  H2C1 SING N N 42 
K02 C2  H2C2 SING N N 43 
K02 C18 H181 SING N N 44 
K02 C18 H182 SING N N 45 
K02 C1  H1C1 SING N N 46 
K02 C1  H1C2 SING N N 47 
K02 C1  H1C3 SING N N 48 
K02 C19 H191 SING N N 49 
K02 C19 H192 SING N N 50 
K02 C19 H193 SING N N 51 
# 
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 
K02 SMILES           ACDLabs              10.04 "O=C(c1c3c(sc1NC(=O)c2sccc2)CCC(C3)C)N(CC)CC"                                                                                                           
K02 SMILES_CANONICAL CACTVS               3.341 "CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[C@@H](C)Cc13"                                                                                                      
K02 SMILES           CACTVS               3.341 "CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[CH](C)Cc13"                                                                                                        
K02 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CC[C@H](C2)C"                                                                                                       
K02 SMILES           "OpenEye OEToolkits" 1.5.0 "CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)C"                                                                                                           
K02 InChI            InChI                1.03  "InChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1" 
K02 InChIKey         InChI                1.03  UQKSYQYWUHUIEH-GFCCVEGCSA-N                                                                                                                             
# 
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 
K02 "SYSTEMATIC NAME" ACDLabs              10.04 "(5R)-N,N-diethyl-5-methyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" 
K02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5R)-N,N-diethyl-5-methyl-2-(thiophen-2-ylcarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K02 "Create component"  2007-04-07 RCSB 
K02 "Modify descriptor" 2011-06-04 RCSB 
# 
