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 #