data_4ID # _chem_comp.id 4ID _chem_comp.name "2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 F3 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-09 _chem_comp.pdbx_modified_date 2013-05-10 _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 497.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ID _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 4IN4 _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 4ID C1 C1 C 0 1 N N N 32.871 -17.693 40.977 2.962 0.685 1.520 C1 4ID 1 4ID F1 F1 F 0 1 N N N 34.367 -20.255 37.472 -7.552 -2.428 -0.312 F1 4ID 2 4ID N1 N1 N 0 1 N N N 33.571 -17.020 40.098 1.776 1.329 1.568 N1 4ID 3 4ID O1 O1 O 0 1 N N N 33.101 -17.542 42.179 3.957 1.178 2.026 O1 4ID 4 4ID S1 S1 S 0 1 N N N 34.393 -16.188 37.862 -0.868 1.609 1.064 S1 4ID 5 4ID C2 C2 C 0 1 N N N 33.373 -17.140 38.810 0.676 0.763 0.997 C2 4ID 6 4ID F2 F2 F 0 1 N N N 33.832 -22.340 37.268 -5.583 -1.994 0.762 F2 4ID 7 4ID N2 N2 N 0 1 N N N 33.226 -18.604 35.630 -4.283 0.237 -0.504 N2 4ID 8 4ID O2 O2 O 0 1 N N N 34.028 -17.155 34.090 -3.594 2.026 0.612 O2 4ID 9 4ID S2 S2 S 0 1 N N N 30.997 -19.417 41.483 4.550 -1.446 0.792 S2 4ID 10 4ID C3 C3 C 0 1 N N N 33.635 -16.153 36.203 -1.914 0.426 0.180 C3 4ID 11 4ID F3 F3 F 0 1 N N N 32.259 -20.875 37.194 -5.644 -2.084 -1.520 F3 4ID 12 4ID N3 N3 N 0 1 N N N 32.428 -17.947 38.294 0.748 -0.409 0.395 N3 4ID 13 4ID O3 O3 O 0 1 N N N 30.197 -20.407 40.823 5.093 -1.444 2.105 O3 4ID 14 4ID C4 C4 C 0 1 N N N 33.650 -17.372 35.227 -3.323 0.955 0.112 C4 4ID 15 4ID O4 O4 O 0 1 N N N 30.302 -18.393 42.204 4.283 -2.637 0.064 O4 4ID 16 4ID C5 C5 C 0 1 Y N N 33.311 -19.725 34.855 -5.610 0.682 -0.486 C5 4ID 17 4ID C6 C6 C 0 1 Y N N 33.558 -20.966 35.434 -6.650 -0.235 -0.423 C6 4ID 18 4ID C7 C7 C 0 1 N N N 33.529 -21.113 36.907 -6.352 -1.712 -0.372 C7 4ID 19 4ID C8 C8 C 0 1 Y N N 33.772 -22.111 34.680 -7.959 0.207 -0.405 C8 4ID 20 4ID C9 C9 C 0 1 Y N N 33.761 -22.035 33.313 -8.233 1.561 -0.450 C9 4ID 21 4ID C10 C10 C 0 1 Y N N 33.525 -20.811 32.721 -7.199 2.477 -0.514 C10 4ID 22 4ID C11 C11 C 0 1 Y N N 33.311 -19.654 33.467 -5.888 2.042 -0.526 C11 4ID 23 4ID C12 C12 C 0 1 N N N 31.662 -18.679 39.082 1.894 -1.081 0.322 C12 4ID 24 4ID C13 C13 C 0 1 N N N 31.837 -18.587 40.450 3.027 -0.565 0.882 C13 4ID 25 4ID C14 C14 C 0 1 Y N N 32.002 -20.204 42.395 5.648 -0.491 -0.202 C14 4ID 26 4ID C15 C15 C 0 1 Y N N 31.936 -19.810 43.708 6.790 0.052 0.356 C15 4ID 27 4ID C16 C16 C 0 1 Y N N 32.758 -20.400 44.636 7.651 0.802 -0.424 C16 4ID 28 4ID C17 C17 C 0 1 Y N N 33.619 -21.360 44.224 7.369 1.008 -1.762 C17 4ID 29 4ID C18 C18 C 0 1 N N N 34.473 -21.914 45.307 8.308 1.826 -2.612 C18 4ID 30 4ID C19 C19 C 0 1 Y N N 33.720 -21.781 42.913 6.227 0.464 -2.320 C19 4ID 31 4ID C20 C20 C 0 1 Y N N 32.895 -21.195 41.982 5.369 -0.289 -1.541 C20 4ID 32 4ID C21 C21 C 0 1 N N N 33.059 -21.677 40.573 4.127 -0.886 -2.151 C21 4ID 33 4ID HN1 HN1 H 0 1 N N N 34.280 -16.394 40.422 1.707 2.191 2.007 HN1 4ID 34 4ID HN2 HN2 H 0 1 N N N 32.831 -18.691 36.544 -4.054 -0.588 -0.961 HN2 4ID 35 4ID H3 H3 H 0 1 N N N 32.575 -15.906 36.361 -1.529 0.285 -0.830 H3 4ID 36 4ID H3A H3A H 0 1 N N N 34.127 -15.329 35.664 -1.908 -0.528 0.707 H3A 4ID 37 4ID H8 H8 H 0 1 N N N 33.946 -23.058 35.169 -8.768 -0.506 -0.356 H8 4ID 38 4ID H9 H9 H 0 1 N N N 33.933 -22.915 32.711 -9.257 1.905 -0.437 H9 4ID 39 4ID H10 H10 H 0 1 N N N 33.506 -20.748 31.643 -7.416 3.535 -0.550 H10 4ID 40 4ID H11 H11 H 0 1 N N N 33.146 -18.709 32.971 -5.081 2.758 -0.571 H11 4ID 41 4ID H12 H12 H 0 1 N N N 30.913 -19.337 38.666 1.926 -2.038 -0.176 H12 4ID 42 4ID H15 H15 H 0 1 N N N 31.241 -19.040 44.010 7.010 -0.109 1.401 H15 4ID 43 4ID H16 H16 H 0 1 N N N 32.719 -20.104 45.674 8.543 1.226 0.012 H16 4ID 44 4ID H18 H18 H 0 1 N N N 33.972 -22.780 45.763 9.057 1.172 -3.058 H18 4ID 45 4ID H18A H18A H 0 0 N N N 35.439 -22.229 44.887 7.743 2.323 -3.400 H18A 4ID 46 4ID H18B H18B H 0 0 N N N 34.640 -21.142 46.073 8.801 2.574 -1.991 H18B 4ID 47 4ID H19 H19 H 0 1 N N N 34.425 -22.547 42.627 6.008 0.625 -3.365 H19 4ID 48 4ID H21 H21 H 0 1 N N N 33.817 -21.065 40.062 3.302 -0.179 -2.060 H21 4ID 49 4ID H21A H21A H 0 0 N N N 33.381 -22.729 40.581 4.306 -1.101 -3.204 H21A 4ID 50 4ID H21B H21B H 0 0 N N N 32.099 -21.591 40.042 3.874 -1.809 -1.629 H21B 4ID 51 # 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 4ID C1 N1 SING N N 1 4ID C1 O1 DOUB N N 2 4ID C1 C13 SING N N 3 4ID F1 C7 SING N N 4 4ID N1 C2 SING N N 5 4ID S1 C2 SING N N 6 4ID S1 C3 SING N N 7 4ID C2 N3 DOUB N N 8 4ID F2 C7 SING N N 9 4ID N2 C4 SING N N 10 4ID N2 C5 SING N N 11 4ID O2 C4 DOUB N N 12 4ID S2 O3 DOUB N N 13 4ID S2 O4 DOUB N N 14 4ID S2 C13 SING N N 15 4ID S2 C14 SING N N 16 4ID C3 C4 SING N N 17 4ID F3 C7 SING N N 18 4ID N3 C12 SING N N 19 4ID C5 C6 DOUB Y N 20 4ID C5 C11 SING Y N 21 4ID C6 C7 SING N N 22 4ID C6 C8 SING Y N 23 4ID C8 C9 DOUB Y N 24 4ID C9 C10 SING Y N 25 4ID C10 C11 DOUB Y N 26 4ID C12 C13 DOUB N N 27 4ID C14 C15 DOUB Y N 28 4ID C14 C20 SING Y N 29 4ID C15 C16 SING Y N 30 4ID C16 C17 DOUB Y N 31 4ID C17 C18 SING N N 32 4ID C17 C19 SING Y N 33 4ID C19 C20 DOUB Y N 34 4ID C20 C21 SING N N 35 4ID N1 HN1 SING N N 36 4ID N2 HN2 SING N N 37 4ID C3 H3 SING N N 38 4ID C3 H3A SING N N 39 4ID C8 H8 SING N N 40 4ID C9 H9 SING N N 41 4ID C10 H10 SING N N 42 4ID C11 H11 SING N N 43 4ID C12 H12 SING N N 44 4ID C15 H15 SING N N 45 4ID C16 H16 SING N N 46 4ID C18 H18 SING N N 47 4ID C18 H18A SING N N 48 4ID C18 H18B SING N N 49 4ID C19 H19 SING N N 50 4ID C21 H21 SING N N 51 4ID C21 H21A SING N N 52 4ID C21 H21B SING N N 53 # 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 4ID SMILES ACDLabs 12.01 "O=S(=O)(C2=CN=C(SCC(=O)Nc1ccccc1C(F)(F)F)NC2=O)c3ccc(cc3C)C" 4ID InChI InChI 1.03 "InChI=1S/C21H18F3N3O4S2/c1-12-7-8-16(13(2)9-12)33(30,31)17-10-25-20(27-19(17)29)32-11-18(28)26-15-6-4-3-5-14(15)21(22,23)24/h3-10H,11H2,1-2H3,(H,26,28)(H,25,27,29)" 4ID InChIKey InChI 1.03 XHKKCXMZBGDTIT-UHFFFAOYSA-N 4ID SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(c(C)c1)[S](=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F" 4ID SMILES CACTVS 3.370 "Cc1ccc(c(C)c1)[S](=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F" 4ID SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F" 4ID SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F" # 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 4ID "SYSTEMATIC NAME" ACDLabs 12.01 "2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide" 4ID "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4ID "Create component" 2013-01-09 RCSB 4ID "Initial release" 2013-05-15 RCSB #