data_0S2
# 
_chem_comp.id                                    0S2 
_chem_comp.name                                  "5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H31 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-05-14 
_chem_comp.pdbx_modified_date                    2012-06-22 
_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                        389.551 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0S2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4EO6 
_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 
0S2 C12 C12 C 0 1 N N N 6.245  31.856 76.387 1.266  3.125  2.620  C12 0S2 1  
0S2 C11 C11 C 0 1 N N N 7.045  33.093 76.802 1.472  2.920  1.118  C11 0S2 2  
0S2 C14 C14 C 0 1 N N N 7.394  35.349 75.700 2.171  0.589  1.241  C14 0S2 3  
0S2 C13 C13 C 0 1 N N N 8.306  32.671 77.568 2.886  3.356  0.733  C13 0S2 4  
0S2 C15 C15 C 0 1 N N N 7.822  36.136 74.462 2.034  -0.855 0.834  C15 0S2 5  
0S2 C17 C17 C 0 1 N N N 9.295  36.526 74.693 2.785  -1.740 1.831  C17 0S2 6  
0S2 C18 C18 C 0 1 N N N 9.851  37.411 73.579 2.645  -3.207 1.417  C18 0S2 7  
0S2 C19 C19 C 0 1 N N N 8.956  38.635 73.350 3.235  -3.400 0.019  C19 0S2 8  
0S2 C20 C20 C 0 1 N N N 7.491  38.222 73.105 2.484  -2.515 -0.978 C20 0S2 9  
0S2 C21 C21 C 0 1 N N N 6.962  37.388 74.280 2.624  -1.049 -0.564 C21 0S2 10 
0S2 C01 C01 C 0 1 N N N 10.408 31.822 72.227 -3.306 0.034  -0.062 C01 0S2 11 
0S2 C02 C02 C 0 1 Y N N 9.130  32.908 74.076 -1.017 0.779  0.541  C02 0S2 12 
0S2 C03 C03 C 0 1 Y N N 9.219  32.324 72.828 -1.961 0.414  -0.375 C03 0S2 13 
0S2 S04 S04 S 0 1 Y N N 7.705  32.256 72.065 -1.280 0.476  -1.994 S04 0S2 14 
0S2 C05 C05 C 0 1 Y N N 6.909  33.014 73.375 0.274  1.001  -1.364 C05 0S2 15 
0S2 C06 C06 C 0 1 Y N N 7.795  33.326 74.410 0.207  1.102  0.007  C06 0S2 16 
0S2 N07 N07 N 0 1 N N N 7.408  33.941 75.630 1.291  1.504  0.789  N07 0S2 17 
0S2 C08 C08 C 0 1 N N N 5.483  33.269 73.277 1.419  1.277  -2.146 C08 0S2 18 
0S2 O09 O09 O 0 1 N N N 4.889  32.539 72.297 2.451  1.636  -1.609 O09 0S2 19 
0S2 O10 O10 O 0 1 N N N 4.853  34.083 73.935 1.368  1.143  -3.488 O10 0S2 20 
0S2 O16 O16 O 0 1 N N N 7.078  35.969 76.721 3.074  0.928  1.977  O16 0S2 21 
0S2 C22 C22 C 0 1 N N N 9.505  39.466 72.186 3.095  -4.867 -0.395 C22 0S2 22 
0S2 C23 C23 C 0 1 N N N 11.396 31.393 71.693 -4.409 -0.277 0.194  C23 0S2 23 
0S2 C24 C24 C 0 1 N N N 12.602 30.866 71.019 -5.791 -0.666 0.516  C24 0S2 24 
0S2 C25 C25 C 0 1 N N N 13.857 31.524 71.615 -6.496 0.492  1.224  C25 0S2 25 
0S2 C26 C26 C 0 1 N N N 12.665 29.340 71.184 -6.539 -1.006 -0.775 C26 0S2 26 
0S2 C27 C27 C 0 1 N N N 12.538 31.223 69.519 -5.776 -1.891 1.433  C27 0S2 27 
0S2 H1  H1  H 0 1 N N N 5.999  31.261 77.279 1.377  4.182  2.861  H1  0S2 28 
0S2 H2  H2  H 0 1 N N N 5.316  32.170 75.889 0.266  2.791  2.899  H2  0S2 29 
0S2 H3  H3  H 0 1 N N N 6.845  31.247 75.694 2.008  2.547  3.170  H3  0S2 30 
0S2 H4  H4  H 0 1 N N N 6.419  33.689 77.483 0.744  3.516  0.567  H4  0S2 31 
0S2 H5  H5  H 0 1 N N N 8.022  32.047 78.428 3.610  2.842  1.365  H5  0S2 32 
0S2 H6  H6  H 0 1 N N N 8.965  32.097 76.901 3.073  3.105  -0.312 H6  0S2 33 
0S2 H7  H7  H 0 1 N N N 8.835  33.567 77.924 2.984  4.433  0.870  H7  0S2 34 
0S2 H8  H8  H 0 1 N N N 7.744  35.498 73.569 0.980  -1.132 0.825  H8  0S2 35 
0S2 H9  H9  H 0 1 N N N 9.898  35.608 74.747 3.839  -1.464 1.840  H9  0S2 36 
0S2 H10 H10 H 0 1 N N N 9.370  37.071 75.646 2.365  -1.602 2.827  H10 0S2 37 
0S2 H11 H11 H 0 1 N N N 9.906  36.826 72.649 3.180  -3.837 2.128  H11 0S2 38 
0S2 H12 H12 H 0 1 N N N 10.859 37.750 73.859 1.591  -3.483 1.408  H12 0S2 39 
0S2 H13 H13 H 0 1 N N N 8.987  39.256 74.258 4.289  -3.124 0.028  H13 0S2 40 
0S2 H14 H14 H 0 1 N N N 6.874  39.126 72.996 2.905  -2.653 -1.974 H14 0S2 41 
0S2 H15 H15 H 0 1 N N N 7.433  37.625 72.183 1.430  -2.792 -0.987 H15 0S2 42 
0S2 H16 H16 H 0 1 N N N 6.997  37.991 75.199 2.089  -0.419 -1.275 H16 0S2 43 
0S2 H17 H17 H 0 1 N N N 5.923  37.090 74.076 3.678  -0.773 -0.556 H17 0S2 44 
0S2 H18 H18 H 0 1 N N N 9.976  33.038 74.734 -1.217 0.817  1.601  H18 0S2 45 
0S2 H19 H19 H 0 1 N N N 3.949  34.095 73.643 2.199  1.354  -3.936 H19 0S2 46 
0S2 H20 H20 H 0 1 N N N 10.549 39.743 72.393 2.041  -5.143 -0.403 H20 0S2 47 
0S2 H21 H21 H 0 1 N N N 9.459  38.874 71.260 3.516  -5.005 -1.391 H21 0S2 48 
0S2 H22 H22 H 0 1 N N N 8.900  40.377 72.069 3.630  -5.497 0.316  H22 0S2 49 
0S2 H23 H23 H 0 1 N N N 13.924 31.283 72.686 -7.520 0.204  1.462  H23 0S2 50 
0S2 H24 H24 H 0 1 N N N 14.751 31.145 71.097 -5.964 0.734  2.144  H24 0S2 51 
0S2 H25 H25 H 0 1 N N N 13.794 32.615 71.488 -6.507 1.365  0.571  H25 0S2 52 
0S2 H26 H26 H 0 1 N N N 12.711 29.088 72.254 -6.550 -0.133 -1.429 H26 0S2 53 
0S2 H27 H27 H 0 1 N N N 11.768 28.886 70.738 -6.036 -1.831 -1.280 H27 0S2 54 
0S2 H28 H28 H 0 1 N N N 13.562 28.953 70.678 -7.562 -1.294 -0.537 H28 0S2 55 
0S2 H29 H29 H 0 1 N N N 12.493 32.316 69.403 -5.273 -2.716 0.929  H29 0S2 56 
0S2 H30 H30 H 0 1 N N N 13.435 30.837 69.012 -5.243 -1.649 2.353  H30 0S2 57 
0S2 H31 H31 H 0 1 N N N 11.641 30.770 69.072 -6.799 -2.180 1.671  H31 0S2 58 
# 
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 
0S2 C27 C24 SING N N 1  
0S2 C24 C26 SING N N 2  
0S2 C24 C25 SING N N 3  
0S2 C24 C23 SING N N 4  
0S2 C23 C01 TRIP N N 5  
0S2 S04 C03 SING Y N 6  
0S2 S04 C05 SING Y N 7  
0S2 C22 C19 SING N N 8  
0S2 C01 C03 SING N N 9  
0S2 O09 C08 DOUB N N 10 
0S2 C03 C02 DOUB Y N 11 
0S2 C20 C19 SING N N 12 
0S2 C20 C21 SING N N 13 
0S2 C08 C05 SING N N 14 
0S2 C08 O10 SING N N 15 
0S2 C19 C18 SING N N 16 
0S2 C05 C06 DOUB Y N 17 
0S2 C18 C17 SING N N 18 
0S2 C02 C06 SING Y N 19 
0S2 C21 C15 SING N N 20 
0S2 C06 N07 SING N N 21 
0S2 C15 C17 SING N N 22 
0S2 C15 C14 SING N N 23 
0S2 N07 C14 SING N N 24 
0S2 N07 C11 SING N N 25 
0S2 C14 O16 DOUB N N 26 
0S2 C12 C11 SING N N 27 
0S2 C11 C13 SING N N 28 
0S2 C12 H1  SING N N 29 
0S2 C12 H2  SING N N 30 
0S2 C12 H3  SING N N 31 
0S2 C11 H4  SING N N 32 
0S2 C13 H5  SING N N 33 
0S2 C13 H6  SING N N 34 
0S2 C13 H7  SING N N 35 
0S2 C15 H8  SING N N 36 
0S2 C17 H9  SING N N 37 
0S2 C17 H10 SING N N 38 
0S2 C18 H11 SING N N 39 
0S2 C18 H12 SING N N 40 
0S2 C19 H13 SING N N 41 
0S2 C20 H14 SING N N 42 
0S2 C20 H15 SING N N 43 
0S2 C21 H16 SING N N 44 
0S2 C21 H17 SING N N 45 
0S2 C02 H18 SING N N 46 
0S2 O10 H19 SING N N 47 
0S2 C22 H20 SING N N 48 
0S2 C22 H21 SING N N 49 
0S2 C22 H22 SING N N 50 
0S2 C25 H23 SING N N 51 
0S2 C25 H24 SING N N 52 
0S2 C25 H25 SING N N 53 
0S2 C26 H26 SING N N 54 
0S2 C26 H27 SING N N 55 
0S2 C26 H28 SING N N 56 
0S2 C27 H29 SING N N 57 
0S2 C27 H30 SING N N 58 
0S2 C27 H31 SING N N 59 
# 
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 
0S2 SMILES           ACDLabs              12.01 "O=C(N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C)C)C2CCC(C)CC2"                                                                                         
0S2 InChI            InChI                1.03  "InChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16-" 
0S2 InChIKey         InChI                1.03  QZGDCCMKSRXDDS-WKILWMFISA-N                                                                                                                  
0S2 SMILES_CANONICAL CACTVS               3.370 "CC(C)N(C(=O)[C@@H]1CC[C@@H](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C"                                                                               
0S2 SMILES           CACTVS               3.370 "CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C"                                                                                   
0S2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C"                                                                                         
0S2 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(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 
0S2 "SYSTEMATIC NAME" ACDLabs              12.01 "5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid" 
0S2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]thiophene-2-carboxylic acid"            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0S2 "Create component" 2012-05-14 RCSB 
# 
