data_4DC # _chem_comp.id 4DC _chem_comp.name "(2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-23 _chem_comp.pdbx_modified_date 2012-02-03 _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 378.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4DC _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 4DCH _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 4DC C1 C1 C 0 1 Y N N 4.428 -8.359 -3.252 0.675 0.158 0.361 C1 4DC 1 4DC C2 C2 C 0 1 Y N N 4.306 -7.823 -4.530 1.057 -0.451 -0.820 C2 4DC 2 4DC C3 C3 C 0 1 Y N N 3.071 -7.372 -4.986 2.336 -0.958 -0.954 C3 4DC 3 4DC C4 C4 C 0 1 Y N N 1.946 -7.478 -4.177 3.233 -0.857 0.093 C4 4DC 4 4DC C5 C5 C 0 1 Y N N 2.066 -8.007 -2.895 2.851 -0.248 1.274 C5 4DC 5 4DC C6 C6 C 0 1 Y N N 3.308 -8.444 -2.431 1.574 0.265 1.406 C6 4DC 6 4DC N7 N7 N 0 1 N N N 7.140 -10.762 -2.368 -3.041 -0.130 0.371 N7 4DC 7 4DC C8 C8 C 0 1 N N N 5.892 -10.231 -2.281 -1.722 -0.401 0.336 C8 4DC 8 4DC O9 O9 O 0 1 N N N 4.903 -10.835 -1.842 -1.340 -1.540 0.167 O9 4DC 9 4DC C10 C10 C 0 1 N N R 5.782 -8.809 -2.757 -0.719 0.711 0.507 C10 4DC 10 4DC C11 C11 C 0 1 N N N 6.318 -7.922 -1.599 -0.958 1.781 -0.560 C11 4DC 11 4DC C12 C12 C 0 1 N N N 6.492 -6.435 -1.901 -0.044 2.979 -0.295 C12 4DC 12 4DC C13 C13 C 0 1 N N N 6.965 -5.690 -0.637 -0.182 4.010 -1.429 C13 4DC 13 4DC C14 C14 C 0 1 N N N 8.356 -5.129 -0.987 -0.690 5.314 -0.781 C14 4DC 14 4DC C15 C15 C 0 1 N N N 8.819 -5.812 -2.254 -0.253 5.196 0.701 C15 4DC 15 4DC C16 C16 C 0 1 N N N 7.534 -6.188 -2.993 -0.472 3.693 1.004 C16 4DC 16 4DC C17 C17 C 0 1 Y N N 7.436 -12.007 -1.892 -3.964 -1.135 0.108 C17 4DC 17 4DC S18 S18 S 0 1 Y N N 6.344 -12.909 -0.937 -5.662 -0.933 0.118 S18 4DC 18 4DC C19 C19 C 0 1 Y N N 7.507 -14.174 -0.654 -5.877 -2.632 -0.296 C19 4DC 19 4DC C20 C20 C 0 1 Y N N 8.686 -13.818 -1.330 -4.669 -3.188 -0.402 C20 4DC 20 4DC N21 N21 N 0 1 Y N N 8.635 -12.625 -2.005 -3.663 -2.361 -0.186 N21 4DC 21 4DC S22 S22 S 0 1 N N N 0.473 -6.982 -4.752 4.862 -1.505 -0.077 S22 4DC 22 4DC C23 C23 C 0 1 N N N 0.676 -5.691 -5.746 5.832 -0.124 -0.743 C23 4DC 23 4DC O24 O24 O 0 1 N N N -0.098 -8.112 -5.464 5.263 -1.800 1.254 O24 4DC 24 4DC O25 O25 O 0 1 N N N -0.446 -6.664 -3.708 4.730 -2.535 -1.047 O25 4DC 25 4DC H2 H2 H 0 1 N N N 5.173 -7.757 -5.171 0.356 -0.530 -1.638 H2 4DC 26 4DC H3 H3 H 0 1 N N N 2.987 -6.938 -5.971 2.634 -1.435 -1.876 H3 4DC 27 4DC H5 H5 H 0 1 N N N 1.197 -8.079 -2.258 3.552 -0.169 2.092 H5 4DC 28 4DC H6 H6 H 0 1 N N N 3.400 -8.848 -1.434 1.277 0.744 2.327 H6 4DC 29 4DC HN7 HN7 H 0 1 N N N 7.866 -10.223 -2.795 -3.347 0.766 0.580 HN7 4DC 30 4DC H10 H10 H 0 1 N N N 6.487 -8.692 -3.594 -0.833 1.154 1.497 H10 4DC 31 4DC H11 H11 H 0 1 N N N 5.616 -8.012 -0.757 -0.738 1.368 -1.545 H11 4DC 32 4DC H11A H11A H 0 0 N N N 7.300 -8.319 -1.301 -1.998 2.104 -0.525 H11A 4DC 33 4DC H12 H12 H 0 1 N N N 5.527 -6.017 -2.223 0.992 2.648 -0.216 H12 4DC 34 4DC H13 H13 H 0 1 N N N 6.272 -4.872 -0.390 0.786 4.179 -1.900 H13 4DC 35 4DC H13A H13A H 0 0 N N N 7.033 -6.383 0.215 -0.900 3.656 -2.170 H13A 4DC 36 4DC H14 H14 H 0 1 N N N 8.293 -4.043 -1.148 -0.223 6.180 -1.249 H14 4DC 37 4DC H14A H14A H 0 0 N N N 9.061 -5.338 -0.169 -1.776 5.380 -0.856 H14A 4DC 38 4DC H15 H15 H 0 1 N N N 9.428 -5.127 -2.862 0.797 5.465 0.816 H15 4DC 39 4DC H15A H15A H 0 0 N N N 9.406 -6.712 -2.016 -0.881 5.818 1.339 H15A 4DC 40 4DC H16 H16 H 0 1 N N N 7.687 -7.098 -3.591 -1.523 3.497 1.219 H16 4DC 41 4DC H16A H16A H 0 0 N N N 7.214 -5.366 -3.651 0.155 3.377 1.837 H16A 4DC 42 4DC H19 H19 H 0 1 N N N 7.351 -15.067 -0.067 -6.822 -3.135 -0.438 H19 4DC 43 4DC H20 H20 H 0 1 N N N 9.569 -14.439 -1.319 -4.525 -4.230 -0.650 H20 4DC 44 4DC H23 H23 H 0 1 N N N -0.303 -5.363 -6.127 5.797 0.713 -0.045 H23 4DC 45 4DC H23A H23A H 0 0 N N N 1.146 -4.868 -5.187 6.866 -0.440 -0.881 H23A 4DC 46 4DC H23B H23B H 0 0 N N N 1.321 -5.976 -6.590 5.414 0.184 -1.701 H23B 4DC 47 # 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 4DC C2 C1 DOUB Y N 1 4DC C1 C10 SING N N 2 4DC C1 C6 SING Y N 3 4DC C3 C2 SING Y N 4 4DC C2 H2 SING N N 5 4DC C3 C4 DOUB Y N 6 4DC C3 H3 SING N N 7 4DC S22 C4 SING N N 8 4DC C4 C5 SING Y N 9 4DC C5 C6 DOUB Y N 10 4DC C5 H5 SING N N 11 4DC C6 H6 SING N N 12 4DC N7 C8 SING N N 13 4DC N7 C17 SING N N 14 4DC N7 HN7 SING N N 15 4DC C10 C8 SING N N 16 4DC C8 O9 DOUB N N 17 4DC C10 C11 SING N N 18 4DC C10 H10 SING N N 19 4DC C12 C11 SING N N 20 4DC C11 H11 SING N N 21 4DC C11 H11A SING N N 22 4DC C16 C12 SING N N 23 4DC C12 C13 SING N N 24 4DC C12 H12 SING N N 25 4DC C14 C13 SING N N 26 4DC C13 H13 SING N N 27 4DC C13 H13A SING N N 28 4DC C15 C14 SING N N 29 4DC C14 H14 SING N N 30 4DC C14 H14A SING N N 31 4DC C16 C15 SING N N 32 4DC C15 H15 SING N N 33 4DC C15 H15A SING N N 34 4DC C16 H16 SING N N 35 4DC C16 H16A SING N N 36 4DC N21 C17 DOUB Y N 37 4DC C17 S18 SING Y N 38 4DC S18 C19 SING Y N 39 4DC C20 C19 DOUB Y N 40 4DC C19 H19 SING N N 41 4DC N21 C20 SING Y N 42 4DC C20 H20 SING N N 43 4DC C23 S22 SING N N 44 4DC O24 S22 DOUB N N 45 4DC S22 O25 DOUB N N 46 4DC C23 H23 SING N N 47 4DC C23 H23A SING N N 48 4DC C23 H23B SING N N 49 # 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 4DC SMILES ACDLabs 12.01 "O=C(Nc1nccs1)C(c2ccc(cc2)S(=O)(=O)C)CC3CCCC3" 4DC InChI InChI 1.03 "InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)/t16-/m1/s1" 4DC InChIKey InChI 1.03 NEQSWPCDHDQINX-MRXNPFEDSA-N 4DC SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3sccn3" 4DC SMILES CACTVS 3.370 "C[S](=O)(=O)c1ccc(cc1)[CH](CC2CCCC2)C(=O)Nc3sccn3" 4DC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3nccs3" 4DC SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)c1ccc(cc1)C(CC2CCCC2)C(=O)Nc3nccs3" # 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 4DC "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide" 4DC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4DC "Create component" 2012-01-23 RCSB #