data_K01
# 
_chem_comp.id                                    K01 
_chem_comp.name                                  N,N-DIETHYL-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                               "C18 H22 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                     2007-04-26 
_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                        362.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K01 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
K01 O21  O21  O 0 1 N N N 28.886 24.843 29.473 1.873  -2.340 0.235  O21  K01 1  
K01 C15  C15  C 0 1 N N N 28.693 25.322 28.422 2.127  -1.174 -0.003 C15  K01 2  
K01 C16  C16  C 0 1 Y N N 29.701 25.897 27.502 3.520  -0.725 -0.063 C16  K01 3  
K01 S17  S17  S 0 1 Y N N 31.295 25.817 28.150 4.049  0.920  -0.386 S17  K01 4  
K01 C18  C18  C 0 1 Y N N 31.947 26.611 26.758 5.689  0.469  -0.256 C18  K01 5  
K01 C19  C19  C 0 1 Y N N 30.917 26.893 25.866 5.806  -0.837 0.013  C19  K01 6  
K01 C20  C20  C 0 1 Y N N 29.619 26.492 26.240 4.617  -1.517 0.131  C20  K01 7  
K01 N14  N14  N 0 1 N N N 27.500 25.195 27.968 1.126  -0.296 -0.218 N14  K01 8  
K01 C13  C13  C 0 1 Y N N 26.361 24.723 28.563 -0.191 -0.722 -0.167 C13  K01 9  
K01 S12  S12  S 0 1 Y N N 25.703 25.443 29.967 -0.680 -2.319 0.162  S12  K01 10 
K01 C7   C7   C 0 1 Y N N 24.314 24.394 29.868 -2.383 -1.916 0.022  C7   K01 11 
K01 C6   C6   C 0 1 Y N N 24.365 23.556 28.754 -2.542 -0.618 -0.263 C6   K01 12 
K01 C11  C11  C 0 1 N N N 23.233 22.586 28.443 -3.900 0.040  -0.448 C11  K01 13 
K01 C10  C10  C 0 1 N N N 22.343 22.370 29.699 -4.948 -1.050 -0.684 C10  K01 14 
K01 C9   C9   C 0 1 N N N 22.798 22.989 31.057 -4.822 -2.114 0.411  C9   K01 15 
K01 C8   C8   C 0 1 N N N 23.254 24.467 30.931 -3.525 -2.899 0.197  C8   K01 16 
K01 C5   C5   C 0 1 Y N N 25.532 23.746 27.999 -1.276 0.084  -0.369 C5   K01 17 
K01 C4   C4   C 0 1 N N N 25.644 23.031 26.666 -1.172 1.516  -0.666 C4   K01 18 
K01 O22  O22  O 0 1 N N N 24.818 22.370 26.251 -1.098 1.894  -1.821 O22  K01 19 
K01 N3   N3   N 0 1 N N N 26.586 22.658 25.844 -1.158 2.414  0.339  N3   K01 20 
K01 C2   C2   C 0 1 N N N 27.538 23.222 26.540 -1.054 3.844  0.042  C2   K01 21 
K01 C1   C1   C 0 1 N N N 27.892 21.802 27.444 -2.456 4.434  -0.124 C1   K01 22 
K01 C23  C23  C 0 1 N N N 27.034 22.141 24.582 -1.247 1.959  1.729  C23  K01 23 
K01 C24  C24  C 0 1 N N N 27.854 23.294 24.066 0.160  1.708  2.274  C24  K01 24 
K01 H18  H18  H 0 1 N N N 32.989 26.850 26.605 6.522  1.146  -0.376 H18  K01 25 
K01 H19  H19  H 0 1 N N N 31.104 27.397 24.929 6.765  -1.320 0.134  H19  K01 26 
K01 H20  H20  H 0 1 N N N 28.720 26.621 25.655 4.556  -2.573 0.350  H20  K01 27 
K01 HN14 HN14 H 0 0 N N N 27.382 25.490 27.020 1.329  0.633  -0.407 HN14 K01 28 
K01 H111 1H11 H 0 0 N N N 22.617 22.999 27.631 -4.157 0.606  0.448  H111 K01 29 
K01 H112 2H11 H 0 0 N N N 23.664 21.620 28.140 -3.868 0.709  -1.308 H112 K01 30 
K01 H101 1H10 H 0 0 N N N 21.363 22.813 29.467 -5.945 -0.610 -0.651 H101 K01 31 
K01 H102 2H10 H 0 0 N N N 22.374 21.284 29.871 -4.784 -1.509 -1.658 H102 K01 32 
K01 H91  1H9  H 0 1 N N N 21.950 22.948 31.756 -4.799 -1.631 1.388  H91  K01 33 
K01 H92  2H9  H 0 1 N N N 23.661 22.407 31.412 -5.672 -2.793 0.358  H92  K01 34 
K01 H81  1H8  H 0 1 N N N 23.653 24.854 31.880 -3.615 -3.517 -0.696 H81  K01 35 
K01 H82  2H8  H 0 1 N N N 22.433 25.155 30.680 -3.333 -3.531 1.064  H82  K01 36 
K01 H21  1H2  H 0 1 N N N 28.377 23.614 25.946 -0.542 4.349  0.861  H21  K01 37 
K01 H22  2H2  H 0 1 N N N 27.294 24.139 27.097 -0.490 3.984  -0.880 H22  K01 38 
K01 H11  1H1  H 0 1 N N N 27.968 20.942 26.762 -3.020 4.295  0.799  H11  K01 39 
K01 H12  2H1  H 0 1 N N N 28.846 21.934 27.975 -2.378 5.499  -0.345 H12  K01 40 
K01 H13  3H1  H 0 1 N N N 27.088 21.622 28.173 -2.968 3.930  -0.943 H13  K01 41 
K01 H231 1H23 H 0 0 N N N 27.629 21.223 24.695 -1.740 2.723  2.330  H231 K01 42 
K01 H232 2H23 H 0 0 N N N 26.219 21.835 23.909 -1.823 1.035  1.772  H232 K01 43 
K01 H241 1H24 H 0 0 N N N 28.054 23.999 24.887 0.653  0.944  1.673  H241 K01 44 
K01 H242 2H24 H 0 0 N N N 28.807 22.916 23.667 0.737  2.633  2.231  H242 K01 45 
K01 H243 3H24 H 0 0 N N N 27.300 23.809 23.267 0.094  1.370  3.309  H243 K01 46 
# 
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 
K01 O21 C15  DOUB N N 1  
K01 C15 C16  SING N N 2  
K01 C15 N14  SING N N 3  
K01 C16 C20  DOUB Y N 4  
K01 C16 S17  SING Y N 5  
K01 S17 C18  SING Y N 6  
K01 C18 C19  DOUB Y N 7  
K01 C18 H18  SING N N 8  
K01 C19 C20  SING Y N 9  
K01 C19 H19  SING N N 10 
K01 C20 H20  SING N N 11 
K01 N14 C13  SING N N 12 
K01 N14 HN14 SING N N 13 
K01 C13 C5   DOUB Y N 14 
K01 C13 S12  SING Y N 15 
K01 S12 C7   SING Y N 16 
K01 C7  C6   DOUB Y N 17 
K01 C7  C8   SING N N 18 
K01 C6  C5   SING Y N 19 
K01 C6  C11  SING N N 20 
K01 C11 C10  SING N N 21 
K01 C11 H111 SING N N 22 
K01 C11 H112 SING N N 23 
K01 C10 C9   SING N N 24 
K01 C10 H101 SING N N 25 
K01 C10 H102 SING N N 26 
K01 C9  C8   SING N N 27 
K01 C9  H91  SING N N 28 
K01 C9  H92  SING N N 29 
K01 C8  H81  SING N N 30 
K01 C8  H82  SING N N 31 
K01 C5  C4   SING N N 32 
K01 C4  N3   SING N N 33 
K01 C4  O22  DOUB N N 34 
K01 N3  C23  SING N N 35 
K01 N3  C2   SING N N 36 
K01 C2  C1   SING N N 37 
K01 C2  H21  SING N N 38 
K01 C2  H22  SING N N 39 
K01 C1  H11  SING N N 40 
K01 C1  H12  SING N N 41 
K01 C1  H13  SING N N 42 
K01 C23 C24  SING N N 43 
K01 C23 H231 SING N N 44 
K01 C23 H232 SING N N 45 
K01 C24 H241 SING N N 46 
K01 C24 H242 SING N N 47 
K01 C24 H243 SING N N 48 
# 
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 
K01 SMILES           ACDLabs              10.04 O=C(c1c3c(sc1NC(=O)c2sccc2)CCCC3)N(CC)CC                                                                                                 
K01 InChI            InChI                1.02b InChI=1/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)/f/h19H 
K01 InChIKey         InChI                1.02b NZTHBWHANVWSRX-LILDFLRNCU                                                                                                                
K01 SMILES_CANONICAL CACTVS               3.341 CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCCCc13                                                                                                 
K01 SMILES           CACTVS               3.341 CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCCCc13                                                                                                 
K01 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCCC2                                                                                                 
K01 SMILES           "OpenEye OEToolkits" 1.5.0 CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCCC2                                                                                                 
# 
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 
K01 "SYSTEMATIC NAME" ACDLabs              10.04 N,N-diethyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 
K01 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N,N-diethyl-2-(thiophen-2-ylcarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide   
# 
